Molecule ID: 12445012

IUPAC Name: [(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate

Description: The molecule is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a gamma-lactone, a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester and a guaiane sesquiterpenoid.

SMILES: C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1OC(C)=O

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

InChI: InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 1.9