Molecule ID: 15161842

IUPAC Name: [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

Description: The molecule is a quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.

SMILES: CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]32[C@@H]14

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

InChI: InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 0.6