Molecule ID: 193876

IUPAC Name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Description: The molecule is a member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has a role as a metabolite. It is a member of dihydroflavonols, a flavanone glycoside, a trihydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.

SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O

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

InChI: InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 2.0