Molecule ID: 24970870

IUPAC Name: (1S,13R,16S,20S)-13-hydroxy-7-methoxy-1,16-dimethyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9-tetraene-5,8,12-trione

Description: The molecule is a heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from an alisiaquinone A.

SMILES: COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)[C@]1(O)OC[C@@]2(C)CCC[C@@]3(C)[C@@H]21

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

InChI: InChI=1S/C22H22O6/c1-20-5-4-6-21(2)14-8-11-12(17(24)16(27-3)9-15(11)23)7-13(14)18(25)22(26,19(20)21)28-10-20/h7-9,19,26H,4-6,10H2,1-3H3/t19-,20-,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.8