Molecule ID: 16091524

IUPAC Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate

Description: The molecule is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.

SMILES: O=C(Cc1ccc(O)c(O)c1)O[C@H]1[C@H](OCCc2cc(O)c(O)cc2O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: 0.3