Molecule ID: 5321884

IUPAC Name: (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has a role as an antioxidant, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a cardioprotective agent, a platelet aggregation inhibitor and an apoptosis inhibitor. It is a stilbenoid, a beta-D-glucoside and a member of resorcinols.

SMILES: OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 1.0