Molecule ID: 54669753

IUPAC Name: (3aS,5R,5aS,6R,8aR,9S,9aS)-6-ethoxy-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

Description: The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is an ether, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.

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

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

InChI: InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 1.1