Hmdb loader

Showing metabocard for Tyrphostin A1 (HMDB0259356)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:53:49 UTC
Update Date2021-09-26 23:16:52 UTC
HMDB IDHMDB0259356
Secondary Accession NumbersNone
Metabolite Identification
Common NameTyrphostin A1
DescriptionTyrphostin A1 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on Tyrphostin A1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyrphostin a1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyrphostin A1 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259356 (Tyrphostin A1)

  Mrv1652309112123542D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000    0.8250    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 N   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
   -1.4289   -0.8250    0.0000 N   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
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
Download

3D MOL for HMDB0259356 (Tyrphostin A1)

HMDB0259356
     RDKit          3D
Tyrphostin A1
 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.0473    0.1621    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -0.7515    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.3859   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.8779    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    1.2360    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.3363   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.7142   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.0556   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -1.3413    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -2.3979    1.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    0.3836   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.7322   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.9090   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -1.3124   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.1645    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    0.3034    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -0.3136    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.6097    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    2.2134    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    1.6827   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -1.6185   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -2.3301   -0.8445 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  3
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0259356 (Tyrphostin A1)

  Mrv1652309112123542D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000    0.8250    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 N   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
   -1.4289   -0.8250    0.0000 N   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
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259356

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3

> <INCHI_KEY>
UOHFCPXBKJPCAD-UHFFFAOYSA-N

> <FORMULA>
C11H8N2O

> <MOLECULAR_WEIGHT>
184.198

> <EXACT_MASS>
184.063662886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.111543798440437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-methoxyphenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.0148891493333334

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826521970851775

> <JCHEM_POLAR_SURFACE_AREA>
56.809999999999995

> <JCHEM_REFRACTIVITY>
53.55600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-methoxyphenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259356 (Tyrphostin A1)

HMDB0259356
     RDKit          3D
Tyrphostin A1
 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.0473    0.1621    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -0.7515    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.3859   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.8779    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    1.2360    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.3363   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.7142   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.0556   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -1.3413    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -2.3979    1.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    0.3836   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    0.7322   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.9090   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -1.3124   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.1645    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    0.3034    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -0.3136    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.6097    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    2.2134    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    1.6827   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -1.6185   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -2.3301   -0.8445 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  3
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0259356 (Tyrphostin A1)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.000  -6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0259356 (Tyrphostin A1)

COMPND    HMDB0259356
HETATM    1  C1  UNL     1      -4.047   0.162   0.479  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.085  -0.751   0.012  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.768  -0.386  -0.089  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.384   0.878   0.266  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.054   1.236   0.160  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.897   0.336  -0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.296   0.714  -0.431  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.289  -0.056  -0.045  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.061  -1.341   0.542  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.894  -2.398   1.039  1.00  0.00           N  
HETATM   11  C9  UNL     1       4.666   0.384  -0.207  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.764   0.732  -0.315  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.480  -0.909  -0.644  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.859  -1.312  -0.551  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.998   1.164   0.042  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.906   0.303   1.592  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.043  -0.314   0.291  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.128   1.610   0.636  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.271   2.213   0.429  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.563   1.683  -0.872  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.216  -1.619  -1.018  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.124  -2.330  -0.844  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   13
CONECT    7    8    8   20
CONECT    8    9   11
CONECT    9   10   10   10
CONECT   11   12   12   12
CONECT   13   14   14   21
CONECT   14   22
END
Download

SMILES for HMDB0259356 (Tyrphostin A1)

COC1=CC=C(C=C(C#N)C#N)C=C1
Download

INCHI for HMDB0259356 (Tyrphostin A1)

InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(3,4-Dihydroxybenzylidene)malononitrileHMDB
(3,4-Dihydroxyphenyl)methylene propanedinitrileHMDB
3,4-DihydroxybenzylidenemalononitrileHMDB
Tyrphostin 23HMDB
Tyrphostin a23HMDB
Tyrphostin ag18HMDB
Tyrphostin RG50810HMDB
Chemical FormulaC11H8N2O
Average Molecular Weight184.198
Monoisotopic Molecular Weight184.063662886
IUPAC Name2-[(4-methoxyphenyl)methylidene]propanedinitrile
Traditional Name2-[(4-methoxyphenyl)methylidene]propanedinitrile
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C(C#N)C#N)C=C1
InChI Identifier
InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
InChI KeyUOHFCPXBKJPCAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Nitrile
  • Carbonitrile
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-0900000000-00ba0e469b4d2ab1a17d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A1 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2063
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]