Molecule ID: 16091521

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

Description: The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 3. 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](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[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][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C22H26O11/c23-10-17-19(29)21(33-18(28)9-12-2-4-14(25)16(27)8-12)20(30)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20-,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 0.7