Molecule ID: 70697791

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

Description: The molecule is a sesquiterpene lactone that is isosecotanapartholide in which the hydroxy group at position 3 is replaced by a methoxy group. Isolated from Artemisia iwayomogi and Tanacetum cilicicum, it acts as an inhibitor of 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, an enone, a methyl ketone, a sesquiterpene lactone and an ether.

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

SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][=C][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C][C][Ring1][Branch2][=O][C@H1][Ring1][#C][C][C][C][Branch1][C][C][=O]

InChI: InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 0.0