Molecule ID: 107991

IUPAC Name: 2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl)ethyl acetate

Description: The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.

SMILES: CC(=O)OCCC1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)OC1O

SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O][O][C][Ring2][Ring1][=Branch1][O]

InChI: InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 1.9