Molecule ID: 21310440

IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Description: The molecule is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-).

SMILES: O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

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

InChI: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 0.8