Molecule ID: 53356306

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

Description: The molecule is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic 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 monosaccharide derivative, a dimethoxybenzene 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)cc(OC)c1O

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][Branch1][Ring1][O][C][=C][Ring2][Ring1][P][O]

InChI: InChI=1S/C23H28O13/c1-30-13-5-10(6-14(31-2)17(13)25)22(29)34-9-16-18(26)19(27)20(28)23(36-16)35-11-7-12(24)21(33-4)15(8-11)32-3/h5-8,16,18-20,23-28H,9H2,1-4H3/t16-,18-,19+,20-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 0.6