Molecule ID: 54671716

IUPAC Name: (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-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 a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.

SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)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][Ring1][O][C][C][C][=Branch1][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][Ring1][S]

InChI: InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 0.7