Molecule ID: 54684614

IUPAC Name: 4-hydroxy-6-[3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

Description: The molecule is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone, a monohydroxypyridine and a monocarboxylic acid.

SMILES: CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(=O)O)c(O)n1

SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][Ring1][O]

InChI: InChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 3.1