Molecule ID: 10073682

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

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 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. 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, an aromatic ketone and a dihydroxybenzaldehyde.

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

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

InChI: InChI=1S/C27H24O8/c1-13-6-20(17-4-2-15(29)9-23(17)32)26(27(35)18-5-3-16(30)10-24(18)33)21(7-13)19-8-14(12-28)22(31)11-25(19)34/h2-5,7-12,20-21,26,29-34H,6H2,1H3/t20-,21+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 156.0 Ų
- LogP: 4.3