Molecule ID: 11238532

IUPAC Name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate

Description: The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.

SMILES: C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CC(C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O

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

InChI: InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10-11,14,16,18,22,24,26-29,36H,1,12-13,15H2,2-9H3/b17-11-/t18-,22+,24+,26-,27+,28+,29-,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 4.5