Molecule ID: 11215632

IUPAC Name: (2S)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

Description: The molecule is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, a trihydroxyflavanone, an aromatic ketone and a member of 4'-hydroxyflavanones.

SMILES: CC1=C[C@@H](c2cc([C@@H]3CC(=O)c4ccc(O)cc4O3)c(O)cc2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1

SELFIES: [C][C][=C][C@@H1][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring2][N]

InChI: InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: 4.9