Molecule ID: 70697730

IUPAC Name: [(4R)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

Description: The molecule is a sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpene lactone, an acetate ester and an organic heterobicyclic compound.

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

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

InChI: InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13-,15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 1.3