Molecule ID: 156155

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

Description: The molecule is a glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a member of phenols. It derives from a daidzein.

SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 0.7