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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:54:03 UTC

Update Date

2021-09-26 23:16:52 UTC

HMDB ID

HMDB0259359

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyrphostin AG 1296

Description

Tyrphostin AG 1296, also known as tyrphostin-ag1296, belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review a significant number of articles have been published on Tyrphostin AG 1296. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyrphostin ag 1296 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyrphostin AG 1296 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259359
     RDKit          3D
Tyrphostin AG 1296
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.4229   -3.0962   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -1.6769   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -1.1004   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -1.8665   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.3133   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -2.1300    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.5815    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.2215    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    0.3842    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    1.7672    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.4365    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.7311    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.3507    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.2980    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.5623   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.0593   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.8141   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    0.2674   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.0462   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.4561   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -3.4212   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -3.4527    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -3.5930   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -2.9387   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.2008    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    2.3647    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    3.5088    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.2429    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1733    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -1.3693    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    1.8946   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    2.8019   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    2.9129   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    2.8326   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18  3  1  0
 16  5  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
M  END


  Mrv1652309112123542D          

 20 22  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259359

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2N=C(C=NC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c1-19-15-8-12-13(9-16(15)20-2)18-14(10-17-12)11-6-4-3-5-7-11/h3-10H,1-2H3

> <INCHI_KEY>
QNOXYUNHIGOWNY-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2

> <MOLECULAR_WEIGHT>
266.3

> <EXACT_MASS>
266.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.01354680437106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-phenylquinoxaline

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.0168115263333335

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1244967571659887

> <JCHEM_POLAR_SURFACE_AREA>
44.24000000000001

> <JCHEM_REFRACTIVITY>
75.14100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-2-phenylquinoxaline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259359
     RDKit          3D
Tyrphostin AG 1296
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.4229   -3.0962   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -1.6769   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -1.1004   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -1.8665   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.3133   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -2.1300    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.5815    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.2215    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    0.3842    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    1.7672    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.4365    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.7311    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.3507    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.2980    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.5623   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.0593   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.8141   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    0.2674   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.0462   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.4561   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -3.4212   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -3.4527    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -3.5930   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -2.9387   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.2008    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    2.3647    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    3.5088    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.2429    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1733    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -1.3693    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    1.8946   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    2.8019   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    2.9129   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    2.8326   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18  3  1  0
 16  5  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    4   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0259359
HETATM    1  C1  UNL     1      -4.423  -3.096  -0.719  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.328  -1.677  -0.798  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.076  -1.100  -0.608  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.951  -1.867  -0.350  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.690  -1.313  -0.157  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.350  -2.130   0.089  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.584  -1.581   0.277  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.769  -0.221   0.219  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.071   0.384   0.416  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.174   1.767   0.341  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.362   2.436   0.513  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.511   1.731   0.771  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.421   0.351   0.848  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.211  -0.298   0.671  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.682   0.562  -0.033  1.00  0.00           N  
HETATM   16  C13 UNL     1      -0.547   0.059  -0.224  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.660   0.814  -0.479  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.911   0.267  -0.670  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.025   1.046  -0.927  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.979   2.456  -1.014  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.487  -3.421  -0.655  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.961  -3.453   0.244  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.877  -3.593  -1.542  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.060  -2.939  -0.297  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.444  -2.201   0.477  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.294   2.365   0.140  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.423   3.509   0.451  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.460   2.243   0.910  1.00  0.00           H  
HETATM   29  H9  UNL     1       6.345  -0.173   1.053  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.225  -1.369   0.746  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.524   1.895  -0.527  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.313   2.802  -0.169  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.981   2.913  -0.885  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.533   2.833  -1.934  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   24
CONECT    5    6    6   16
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
CONECT   15   16   16
CONECT   16   17
CONECT   17   18   18   31
CONECT   18   19
CONECT   19   20
CONECT   20   32   33   34
END

HMDB0259359
     RDKit          3D
Tyrphostin AG 1296
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.4229   -3.0962   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -1.6769   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -1.1004   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -1.8665   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.3133   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -2.1300    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.5815    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.2215    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    0.3842    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    1.7672    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.4365    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.7311    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.3507    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.2980    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.5623   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.0593   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.8141   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    0.2674   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.0462   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.4561   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -3.4212   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -3.4527    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -3.5930   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -2.9387   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.2008    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    2.3647    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    3.5088    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.2429    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1733    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -1.3693    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    1.8946   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    2.8019   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    2.9129   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    2.8326   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18  3  1  0
 16  5  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Dimethoxy-3-phenylquinoxaline	HMDB
Tyrphostin-ag1296	HMDB

Chemical Formula

C₁₆H₁₄N₂O₂

Average Molecular Weight

266.3

Monoisotopic Molecular Weight

266.105527699

IUPAC Name

6,7-dimethoxy-2-phenylquinoxaline

Traditional Name

6,7-dimethoxy-2-phenylquinoxaline

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2N=C(C=NC2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H14N2O2/c1-19-15-8-12-13(9-16(15)20-2)18-14(10-17-12)11-6-4-3-5-7-11/h3-10H,1-2H3

InChI Key

QNOXYUNHIGOWNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Pyrazine
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.46	ALOGPS
logP	3.02	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.14 m³·mol⁻¹	ChemAxon
Polarizability	29.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.702	30932474
DeepCCS	[M-H]-	159.344	30932474
DeepCCS	[M-2H]-	192.23	30932474
DeepCCS	[M+Na]+	167.795	30932474
AllCCS	[M+H]+	161.6	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.1	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	165.8	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.	5.6 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9756 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2200.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	436.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	260.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	594.2 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	460.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1386.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.8 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	1319.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	267.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.3 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	41.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrphostin AG 1296	COC1=C(OC)C=C2N=C(C=NC2=C1)C1=CC=CC=C1	3333.7	Standard polar	33892256
Tyrphostin AG 1296	COC1=C(OC)C=C2N=C(C=NC2=C1)C1=CC=CC=C1	2370.5	Standard non polar	33892256
Tyrphostin AG 1296	COC1=C(OC)C=C2N=C(C=NC2=C1)C1=CC=CC=C1	2581.6	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 - Tyrphostin AG 1296 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wti-0290000000-70f20d93b3caaa532704	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrphostin AG 1296 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2049

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tyrphostin AG 1296 (HMDB0259359)

MOL for HMDB0259359 (Tyrphostin AG 1296)

3D MOL for HMDB0259359 (Tyrphostin AG 1296)

3D SDF for HMDB0259359 (Tyrphostin AG 1296)

3D-SDF for HMDB0259359 (Tyrphostin AG 1296)

PDB for HMDB0259359 (Tyrphostin AG 1296)

3D PDB for HMDB0259359 (Tyrphostin AG 1296)

SMILES for HMDB0259359 (Tyrphostin AG 1296)

INCHI for HMDB0259359 (Tyrphostin AG 1296)

Structure for HMDB0259359 (Tyrphostin AG 1296)

3D Structure for HMDB0259359 (Tyrphostin AG 1296)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra