Molecule ID: 49798945

IUPAC Name: (1R,4S,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Description: The molecule is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a secondary alcohol, a tertiary alcohol, a pentol and a secondary alpha-hydroxy ketone.

SMILES: C=C1[C@@H](O)[C@@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O

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

InChI: InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: -2.8