Molecule ID: 10378172

IUPAC Name: 2-carbamoyl-3-hydroxy-6-methoxy-5-methyl-4-[(E)-prop-1-enyl]benzoic acid

Description: The molecule is a member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity. It has a role as an Aspergillus metabolite, an EC 1.1.1.21 (aldehyde reductase) inhibitor, a lipoxygenase inhibitor, an antioxidant and a radical scavenger. It is a member of benzoic acids, a member of benzamides, a member of phenols, an aromatic ether and a member of styrenes.

SMILES: C/C=C/c1c(C)c(OC)c(C(=O)O)c(C(=N)O)c1O

SELFIES: [C][/C][=C][/C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][#C][O]

InChI: InChI=1S/C13H15NO5/c1-4-5-7-6(2)11(19-3)9(13(17)18)8(10(7)15)12(14)16/h4-5,15H,1-3H3,(H2,14,16)(H,17,18)/b5-4+

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.9