Molecule ID: 5281615

IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Description: The molecule is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin.

SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12

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

InChI: InChI=1S/C21H20O11/c22-6-12-15(27)16(28)18(30)21(31-12)13-10(24)4-2-8-14(26)17(29)19(32-20(8)13)7-1-3-9(23)11(25)5-7/h1-5,12,15-16,18,21-25,27-30H,6H2/t12-,15-,16+,18-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: -0.5