Molecule ID: 73174

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

Description: The molecule is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has a role as a metabolite, a trypanocidal drug, an antineoplastic agent, a cyclooxygenase 2 inhibitor, an antimycobacterial drug and an apoptosis inducer. It is a sesquiterpene lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a gamma-lactone.

SMILES: C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12

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

InChI: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 2.6