Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:55 UTC

HMDB ID

HMDB0015279

Secondary Accession Numbers

HMDB15279

Metabolite Identification

Common Name

Flavoxate

Description

Flavoxate, also known as flavoxatum or bladuril, belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Flavoxate is a drug which is used for symptomatic relief of dysuria, urgency, nocturia, suprapubic pain, frequency and incontinence as may occur in cystitis, prostatitis, urethritis, urethrocystitis/urethrotrigonitis. Flavoxate is a very strong basic compound (based on its pKa). A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1148
  Mrv0541 02231215172D          

 29 32  0  0  0  0            999 V2000
    6.6601   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -2.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0015279
     RDKit          3D
Flavoxate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.2781    1.2092   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    0.4773   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.6311   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    1.6145    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    2.7632    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    3.5985    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    3.2929    3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    2.1408    3.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.3244    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -0.1483   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.0420   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -1.8068   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -1.6232    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.7188    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.3463    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -2.2657    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.9948    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.5749    0.7323 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.3071    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -0.3043   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.1292    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    1.3287   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    0.1414   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -2.7650   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.9880   -2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.2206   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.2581   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -0.4977   -2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -0.6522   -3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    0.5572   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604    1.4308   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    2.0979   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    3.1205   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    4.4957    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    3.9256    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.8590    4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.4013    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.4368    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -3.0894    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.1385    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.1177    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.9580   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.8978    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296   -0.3969   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.4272    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.8064   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.3488    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.2664   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.3967   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    0.5472   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.4705   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -3.3778   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -3.7342   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -2.3460   -3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
  9  4  1  0
 27 11  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

1148
  Mrv0541 02231215172D          

 29 32  0  0  0  0            999 V2000
    6.6601   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -2.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015279

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

> <INCHI_KEY>
SPIUTQOUKAMGCX-UHFFFAOYSA-N

> <FORMULA>
C24H25NO4

> <MOLECULAR_WEIGHT>
391.4596

> <EXACT_MASS>
391.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39392952494276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.235423206

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.292818620392614

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
113.51470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavoxate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015279
     RDKit          3D
Flavoxate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.2781    1.2092   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    0.4773   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.6311   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    1.6145    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    2.7632    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    3.5985    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    3.2929    3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    2.1408    3.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.3244    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -0.1483   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.0420   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -1.8068   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -1.6232    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.7188    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.3463    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -2.2657    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.9948    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.5749    0.7323 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.3071    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -0.3043   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.1292    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    1.3287   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    0.1414   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -2.7650   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.9880   -2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.2206   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.2581   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -0.4977   -2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -0.6522   -3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    0.5572   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604    1.4308   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    2.0979   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    3.1205   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    4.4957    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    3.9256    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.8590    4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.4013    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.4368    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -3.0894    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.1385    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.1177    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.9580   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.8978    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296   -0.3969   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.4272    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.8064   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.3488    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.2664   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.3967   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    0.5472   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.4705   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -3.3778   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -3.7342   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -2.3460   -3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
  9  4  1  0
 27 11  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1148                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.432  -0.027   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415   2.352   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.765   0.004   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.415   6.972   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      13.721  -3.892   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.046  -4.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.379  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.028  -6.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.361  -6.187   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.686  -6.972   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.739  -2.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.414  -1.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.125   2.298   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.107   0.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   3.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.748   4.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   4.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   3.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.415   5.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.521   3.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.125   5.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.748   2.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.521   4.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.748   5.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.748   0.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   3.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   0.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.080   2.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.080   0.812   0.000  0.00  0.00           C+0
CONECT    1   12   14                                                       
CONECT    2   15   18                                                       
CONECT    3   14                                                            
CONECT    4   19                                                            
CONECT    5    6    7   11                                                  
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    5   12                                                       
CONECT   12    1   11                                                       
CONECT   13   14   15   20                                                  
CONECT   14    1    3   13                                                  
CONECT   15    2   13   16                                                  
CONECT   16   15   19   21                                                  
CONECT   17   18   19   24                                                  
CONECT   18    2   17   22                                                  
CONECT   19    4   16   17                                                  
CONECT   20   13   23                                                       
CONECT   21   16   23                                                       
CONECT   22   18   25   26                                                  
CONECT   23   20   21                                                       
CONECT   24   17                                                            
CONECT   25   22   27                                                       
CONECT   26   22   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0015279
HETATM    1  C1  UNL     1      -5.278   1.209  -1.474  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.021   0.477  -1.278  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.190   0.631  -0.222  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.411   1.615   0.838  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.134   2.763   0.747  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.349   3.598   1.856  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.834   3.293   3.091  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.106   2.141   3.186  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.894   1.324   2.113  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.087  -0.148  -0.093  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.821  -1.042  -0.984  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.690  -1.807  -0.808  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.195  -1.623   0.327  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.077  -0.719   1.136  1.00  0.00           O  
HETATM   15  O3  UNL     1       1.306  -2.346   0.603  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.209  -2.266   1.628  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.957  -0.995   1.814  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.752  -0.575   0.732  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.896  -1.307   0.366  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.934  -0.304  -0.149  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.451   1.129   0.084  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.115   1.329  -0.637  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.194   0.141  -0.335  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.399  -2.765  -1.757  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.183  -2.988  -2.861  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.315  -2.221  -3.034  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.628  -1.258  -2.103  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.744  -0.498  -2.265  1.00  0.00           C  
HETATM   29  O4  UNL     1      -4.505  -0.652  -3.255  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.966   0.557  -2.112  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.860   1.431  -0.584  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.102   2.098  -2.086  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.536   3.121  -0.184  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.924   4.496   1.749  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.989   3.926   3.960  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.677   1.859   4.151  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.316   0.401   2.193  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.622  -2.437   2.583  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.962  -3.089   1.650  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.320  -0.139   2.136  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.669  -1.118   2.691  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.667  -1.958  -0.530  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.362  -1.898   1.181  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.130  -0.397  -1.222  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.899  -0.427   0.376  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.167   1.806  -0.421  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.344   1.349   1.170  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.667   2.266  -0.285  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.347   1.397  -1.719  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.172   0.547  -0.173  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.153  -0.470  -1.264  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.489  -3.378  -1.636  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.977  -3.734  -3.620  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.967  -2.346  -3.875  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   28
CONECT    3    4   10
CONECT    4    5    5    9
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   37
CONECT   10   11
CONECT   11   12   12   27
CONECT   12   13   24
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   19   23
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   50   51
CONECT   24   25   25   52
CONECT   25   26   53
CONECT   26   27   27   54
CONECT   27   28
CONECT   28   29   29
END

HMDB0015279
     RDKit          3D
Flavoxate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.2781    1.2092   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    0.4773   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.6311   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    1.6145    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    2.7632    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    3.5985    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    3.2929    3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    2.1408    3.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.3244    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -0.1483   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.0420   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -1.8068   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -1.6232    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.7188    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.3463    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -2.2657    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.9948    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.5749    0.7323 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.3071    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -0.3043   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.1292    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    1.3287   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    0.1414   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -2.7650   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.9880   -2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.2206   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.2581   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -0.4977   -2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -0.6522   -3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    0.5572   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604    1.4308   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    2.0979   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    3.1205   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    4.4957    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    3.9256    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.8590    4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.4013    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.4368    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -3.0894    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.1385    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.1177    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.9580   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.8978    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296   -0.3969   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.4272    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.8064   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.3488    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.2664   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.3967   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    0.5472   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.4705   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -3.3778   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -3.7342   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -2.3460   -3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
  9  4  1  0
 27 11  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate	ChEBI
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate	ChEBI
2-Piperidinoethyl 3-methylflavone-8-carboxylate	ChEBI
beta-Piperidinoethyl 3-methylflavone-8-carboxylate	ChEBI
Flavoxato	ChEBI
Flavoxatum	ChEBI
Bladuril	Kegg
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid	Generator
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid	Generator
2-Piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
b-Piperidinoethyl 3-methylflavone-8-carboxylate	Generator
b-Piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
beta-Piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
Β-piperidinoethyl 3-methylflavone-8-carboxylate	Generator
Β-piperidinoethyl 3-methylflavone-8-carboxylic acid	Generator
Flavoxic acid	Generator
Flavoxate hci	HMDB
Ortho brand OF flavoxate hydrochloride	HMDB
Uronid	HMDB
Byk brand OF flavoxate hydrochloride	HMDB
Hydrochloride, flavoxate	HMDB
Shire brand OF flavoxate hydrochloride	HMDB
Flavoxate hydrochloride	HMDB
Pierre fabre brand OF flavoxate hydrochloride	HMDB
Recordati brand OF flavoxate hydrochloride	HMDB
Cahill may roberts brand OF flavoxate hydrochloride	HMDB
Hoechst brand OF flavoxate hydrochloride	HMDB
Negma brand OF flavoxate hydrochloride	HMDB
Spasuret	HMDB
Urispas	HMDB

Chemical Formula

C₂₄H₂₅NO₄

Average Molecular Weight

391.4596

Monoisotopic Molecular Weight

391.178358293

IUPAC Name

2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate

Traditional Name

flavoxate

CAS Registry Number

15301-69-6

SMILES

CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

InChI Key

SPIUTQOUKAMGCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Benzopyran
1-benzopyran
Pyranone
Monocyclic benzene moiety
Piperidine
Pyran
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

piperidines (CHEBI:5088 )
tertiary amino compound (CHEBI:5088 )
carboxylic ester (CHEBI:5088 )
flavones (CHEBI:5088 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015279)

Source

Exogenous

Exogenous (HMDB: HMDB0015279)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.015 g/L	Not Available
LogP	4.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	7.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.51 m³·mol⁻¹	ChemAxon
Polarizability	43.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.996	31661259
DarkChem	[M-H]-	188.135	31661259
DeepCCS	[M+H]+	193.799	30932474
DeepCCS	[M-H]-	191.441	30932474
DeepCCS	[M-2H]-	225.568	30932474
DeepCCS	[M+Na]+	200.795	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	198.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.89 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1587 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2022.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	470.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	259.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1084.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1420.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	259.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavoxate	CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1	4048.1	Standard polar	33892256
Flavoxate	CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1	3218.0	Standard non polar	33892256
Flavoxate	CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1	3517.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9440000000-61df15b695a5a5f45ed3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 10V, Positive-QTOF	splash10-01ox-0549000000-120f63489486931b7e07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 20V, Positive-QTOF	splash10-03di-4985000000-83a666ed139f08bcbd88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 40V, Positive-QTOF	splash10-03du-9450000000-333e34520b27539a7dcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 10V, Negative-QTOF	splash10-0006-1279000000-07e90c379f3e210717a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 20V, Negative-QTOF	splash10-01pc-2194000000-713502a72cb4510c7e7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 40V, Negative-QTOF	splash10-001r-3490000000-d5de9d93a88df6343e69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 10V, Positive-QTOF	splash10-0006-0009000000-49ec7d7143d3c8cee311	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 20V, Positive-QTOF	splash10-0006-0009000000-49ec7d7143d3c8cee311	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 40V, Positive-QTOF	splash10-004l-0296000000-84da93dec3b4b52ebb1b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 10V, Negative-QTOF	splash10-0006-0009000000-c5072b6146dc45950f0b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 20V, Negative-QTOF	splash10-0006-0009000000-c5072b6146dc45950f0b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxate 40V, Negative-QTOF	splash10-0ab9-0943000000-b898a47804be8af4d58c	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01148	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01148	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01148

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3237

KEGG Compound ID

C07809

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flavoxate

METLIN ID

Not Available

PubChem Compound

3354

PDB ID

Not Available

ChEBI ID

5088

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Abbiati GA, Ceserani R, Nardi D, Pietra C, Testa R: Receptor binding studies of the flavone, REC 15/2053, and other bladder spasmolytics. Pharm Res. 1988 Jul;5(7):430-3. [PubMed:3247311 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Greco KA, McVary KT: The role of combination medical therapy in benign prostatic hyperplasia. Int J Impot Res. 2008 Dec;20 Suppl 3:S33-43. doi: 10.1038/ijir.2008.51. [PubMed:19002123 ]
Uckert S, Stief CG, Odenthal KP, Truss MC, Lietz B, Jonas U: Responses of isolated normal human detrusor muscle to various spasmolytic drugs commonly used in the treatment of the overactive bladder. Arzneimittelforschung. 2000 May;50(5):456-60. [PubMed:10858873 ]
Abbiati GA, Ceserani R, Nardi D, Pietra C, Testa R: Receptor binding studies of the flavone, REC 15/2053, and other bladder spasmolytics. Pharm Res. 1988 Jul;5(7):430-3. [PubMed:3247311 ]

Showing metabocard for Flavoxate (HMDB0015279)

MOL for HMDB0015279 (Flavoxate)

3D MOL for HMDB0015279 (Flavoxate)

3D SDF for HMDB0015279 (Flavoxate)

3D-SDF for HMDB0015279 (Flavoxate)

PDB for HMDB0015279 (Flavoxate)

3D PDB for HMDB0015279 (Flavoxate)

SMILES for HMDB0015279 (Flavoxate)

INCHI for HMDB0015279 (Flavoxate)

Structure for HMDB0015279 (Flavoxate)

3D Structure for HMDB0015279 (Flavoxate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References