Molecule ID: 16091520

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

Description: The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(4-hydroxyphenyl)acetyl]oxy residue at position 2. 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 member of catechols, a monosaccharide derivative, a phenylethanoid and a carboxylic ester.

SMILES: O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C22H26O10/c23-11-17-19(28)20(29)21(32-18(27)10-12-1-4-14(24)5-2-12)22(31-17)30-8-7-13-3-6-15(25)16(26)9-13/h1-6,9,17,19-26,28-29H,7-8,10-11H2/t17-,19-,20+,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 1.0