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
QRMZSPFSDQBLIX-UHFFFAOYSA-N
InChIKey
1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Cross-matching ID
PubChem CID
1738
ChEBI ID
CHEBI:545959
CAS Number
306-08-1
INTEDE ID
DR2258

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.