Details of the Drug

General Information of Drug (ID: DM0SHPY)

Drug Name
Homovanillic acid
Synonyms
Homovanilic acid; Homovanillate; Homovanillic acid; Homovanillic acid, 98%; Homovanillinic acid; Homovaniuic acid; Vanilacetic acid; Vanillacetic acid; (4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID; 2-(4-hydroxy-3-methoxy-phenyl)acetic acid; 2-(4-hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxyphenylacetate; 3-Methoxy-4-hydroxyphenylacetic acid; 306-08-1; 4-Hydroxy-3-methoxybenzeneacetic acid; 4-Hydroxy-3-methoxyphenylacetic acid; Benzeneacetic acid, 4-hydroxy-3-methoxy-; HVA; MFCD00004350; NSC 16682; UNII-X77S6GMS36
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 182.17
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H10O4
IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
Canonical SMILES
COC1=C(C=CC(=C1)CC(=O)O)O
InChI
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey
QRMZSPFSDQBLIX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1738
ChEBI ID
CHEMBL545959
CAS Number
306-08-1
INTEDE ID
DR2258
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Homogentisate 1,2-dioxygenase (hmgA)
Main DME 		DEJOCPK A0A0H2M8H5_VARPD Substrate [1], [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Secretin (SCT) OTV3MLOO SECR_HUMAN Regulation of Drug Effects [3]
Vitamin D3 receptor OTFC7K35 VDR_HUMAN Regulation of Drug Effects [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Isolation and molecular detection of methylotrophic bacteria occurring in the human mouth. Environ Microbiol. 2005 Aug;7(8):1227-38.
2 Degradation of homovanillate by a strain of Variovorax paradoxus via ring hydroxylation. FEMS Microbiol Lett. 1995 Dec 15;134(2-3):213-9.
3 Administration of secretin for autism alters dopamine metabolism in the central nervous system. Brain Dev. 2006 Mar;28(2):99-103. doi: 10.1016/j.braindev.2005.05.005. Epub 2005 Sep 15.
4 Vitamin D signaling and the differentiation of developing dopamine systems. Neuroscience. 2016 Oct 1;333:193-203. doi: 10.1016/j.neuroscience.2016.07.020. Epub 2016 Jul 20.