Molecule ID: 16091522

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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 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)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[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][C@H1][O][C@@H1][Branch2][Ring1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]

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

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 0.1