Molecule ID: 13918473

IUPAC Name: (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one

Description: The molecule is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone.

SMILES: C=C1C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@H]1CCC(C)=O

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

InChI: InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: -0.5