Molecule ID: 14412552

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

Description: The molecule is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol.

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

SELFIES: [C][C][C@H1][Branch1][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/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 0.7