Molecule ID: 53297445

IUPAC Name: 7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-1,2-dihydrocyclopenta[c]chromene-3,4-dione

Description: The molecule is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has a role as a xenobiotic metabolite. It is a triol, an organic heterotricyclic compound, an aromatic ether, an aromatic ketone and a member of phenols. It derives from an aflatoxin B1.

SMILES: COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3c(c12)CCC3=O

SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O]

InChI: InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: -0.9