Molecule ID: 11176927

IUPAC Name: [(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Description: The molecule is a sesquiterpene lactone isolated from Ixeris chinensis and has been shown to exhibit cytotoxic activity against human PC-3 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, a carboxylic ester, a member of phenols and a secondary alcohol. It derives from a 4-hydroxyphenylacetic acid.

SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12

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

InChI: InChI=1S/C23H24O6/c1-11-8-18(28-19(26)9-14-4-6-15(24)7-5-14)21-13(3)23(27)29-22(21)20-12(2)17(25)10-16(11)20/h4-7,16-18,20-22,24-25H,1-3,8-10H2/t16-,17-,18+,20-,21+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 2.2