Molecule ID: 11035822

IUPAC Name: (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione

Description: The molecule is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.

SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32

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

InChI: InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: -1.4