Details of the Drug

General Information of Drug (ID: DMQD0YW)

Drug Name
Homogentisic acid
Synonyms
Homogenestic acid lactone; Homogentisic acid lactone; Homogentisic Acid gamma-Lactone; Homogentisic Acid?-Lactone; Homogentisic lactone; 2(3H)-Benzofuranone, 5-hydroxy-; 2,3-Dihydro-5-hydroxybenzofuran-2-one; 2688-48-4; 5-Hydroxy-2(3H)-benzofuranone; 5-Hydroxy-2-coumaranone; 5-Hydroxybenzofuran-2(3H)-one; 5-Hydroxybenzofuran-2-one; 5-hydroxy-1-benzofuran-2(3H)-one; 5-hydroxy-3-hydrobenzo[b]furan-2-one; 5-hydroxy-3H-1-benzofuran-2-one; A-Lactone; AC1L2PRA; AC1Q6ML0; EINECS 220-252-7; MLS002693363; NSC61996
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 150.13
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H6O3
IUPAC Name
5-hydroxy-3H-1-benzofuran-2-one
Canonical SMILES
C1C2=C(C=CC(=C2)O)OC1=O
InChI
POUITAHNNRJWMA-UHFFFAOYSA-N
InChIKey
1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
Cross-matching ID
PubChem CID
75898
ChEBI ID
CHEBI:141343
CAS Number
2688-48-4
DrugBank ID
DB08327
INTEDE ID
DR2015

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Serum paraoxonase/arylesterase 1 (PON1)
Main DME 		DESDN74 PON1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human serum paraoxonase (PON1) isozymes Q and R hydrolyze lactones and cyclic carbonate esters. Drug Metab Dispos. 2000 Nov;28(11):1335-42.