Molecule ID: 54710081

IUPAC Name: 5-(3,4-dihydroxyphenyl)-3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-1H-pyridin-2-one

Description: The molecule is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.

SMILES: CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)c(O)c2)c1O

SELFIES: [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][#C][O]

InChI: InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.2