Molecule ID: 70698079

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

Description: The molecule is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(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)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](Oc2cc3c(c(O)c2C)C(=O)c2ccc(O)cc2C3=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)33)22(36)13-5-4-12(32)6-14(13)21(15)35)42-29-27(26(41-11(3)31)23(37)17(8-30)43-29)44-28-25(39)24(38)20(34)10(2)40-28/h4-7,10,17,20,23-30,32-34,37-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25+,26-,27+,28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: 0.4