Molecule ID: 11485574

IUPAC Name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one

Description: The molecule is a beta-D-glucoside compound having a (3-methylbutanoyl)phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.

SMILES: CC(C)CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][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]

InChI: InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 0.3