Molecule ID: 21550576

IUPAC Name: 3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Description: The molecule is a hydroxyisoflavone that is puerarin substituted by an alpha-D-xylopyranosyl residue at position 7 via a glycosidic linkage. It is a C-glycosyl compound, a hydroxyisoflavone and a glycosyloxyisoflavone. It derives from a puerarin.

SMILES: O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12

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

InChI: InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: -1.7