Molecule ID: 53356307

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Description: The molecule is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a dimethoxybenzene, a monosaccharide derivative and a member of phenols.

SMILES: COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O

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

InChI: InChI=1S/C22H26O12/c1-29-14-6-10(4-5-12(14)23)21(28)32-9-16-17(25)18(26)19(27)22(34-16)33-11-7-13(24)20(31-3)15(8-11)30-2/h4-8,16-19,22-27H,9H2,1-3H3/t16-,17-,18+,19-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 0.6