Molecule ID: 53320574

IUPAC Name: (3aS,5aR,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one

Description: The molecule is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.

SMILES: C=C1C(=O)O[C@H]2C=C(C)[C@@H]3CC[C@](C)(O)[C@@H]3C[C@H]12

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

InChI: InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 1.6