Molecule ID: 11479347

IUPAC Name: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Description: The molecule is a disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a disaccharide derivative, a beta-D-glucoside, a benzoate ester and a member of methoxybenzenes. It derives from a 3,4,5-trimethoxyphenol.

SMILES: COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4cc(OC)c(OC)c(OC)c4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O

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

InChI: InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)31)26(35)42-11-29(36)12-43-28(25(29)34)46-24-22(33)21(32)19(10-30)45-27(24)44-14-8-17(39-3)23(41-5)18(9-14)40-4/h6-9,19,21-22,24-25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,24-,25+,27-,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: -0.3