Molecule ID: 16736466

IUPAC Name: [(2S,3S,4R,5R,6R)-2-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5,6-trihydroxyoxan-4-yl] 3-methylbut-2-enoate

Description: The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 3-O-senecioyl-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 a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.

SMILES: CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-21(30)23(34-25(32)22(24)31)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22+,23-,24+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: 2.7