Molecule ID: 124202362

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid

Description: The molecule is a glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein. It is a 7-hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from a glycitein.

SMILES: COc1cc2c(=O)c(-c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2cc1O

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

InChI: InChI=1S/C22H20O11/c1-30-15-6-11-14(7-13(15)23)31-8-12(16(11)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 0.9