Molecule ID: 70678737

IUPAC Name: [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[(9R)-5,9,10-trihydroxy-7-methyl-4-oxo-2,3-dihydroanthracen-9-yl]oxan-2-yl] acetate

Description: The molecule is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of anthracenes, a C-glycosyl compound and a polyphenol.

SMILES: CC(=O)O[C@@H]1O[C@@H]([C@]2(O)C3=CCCC(=O)C3=C(O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C22H24O10/c1-8-6-11-15(13(25)7-8)16(26)14-10(4-3-5-12(14)24)22(11,30)20-18(28)17(27)19(29)21(32-20)31-9(2)23/h4,6-7,17-21,25-30H,3,5H2,1-2H3/t17-,18-,19-,20-,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: -1.0