Molecule ID: 70697739

IUPAC Name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Description: The molecule is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol.

SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cc3ccc(O)cc3)c(O)c12

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

InChI: InChI=1S/C28H26O12/c29-11-19-22(33)24(35)26(37)28(40-19)39-17-10-18-20(21(32)16(17)9-12-1-5-14(30)6-2-12)23(34)25(36)27(38-18)13-3-7-15(31)8-4-13/h1-8,10,19,22,24,26,28-33,35-37H,9,11H2/t19-,22-,24+,26-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: 2.3