Molecule ID: 56600469

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

Description: The molecule is a dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyanthraquinone.

SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c(O)c2CO)C(=O)c2ccc(O)cc2C3=O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C23H22O12/c1-8(25)33-7-15-20(30)21(31)22(32)23(35-15)34-14-5-12-16(19(29)13(14)6-24)18(28)10-3-2-9(26)4-11(10)17(12)27/h2-5,15,20-24,26,29-32H,6-7H2,1H3/t15-,20-,21+,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: -0.3