Molecule ID: 5319802

IUPAC Name: [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

Description: The molecule is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.

SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c(O)c2C)C(=O)c2ccc(O)cc2C3=O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17-,22+,23-,24+,25-,26-,27+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: -0.6