Molecule ID: 5316774

IUPAC Name: 3-hydroxy-6,7-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

Description: The molecule is a xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a beta-D-glucopyranosyloxy group at position 1. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of phenols, a xanthone glycoside and a monosaccharide derivative.

SMILES: Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C

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

InChI: InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 1.2