Molecule ID: 53355017

IUPAC Name: (1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

Description: The molecule is a polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic ketone, a polycyclic cage, a cyclic ether and a member of phenols.

SMILES: CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@@]431)C2=O

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

InChI: InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 3.5