Molecule ID: 52940771

IUPAC Name: (1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

Description: The molecule is a sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a cyclic ketone, an enone and an epoxide. It derives from a zerumbone. It derives from a hydride of an alpha-humulene.

SMILES: C/C1=C\CC[C@@]2(C)O[C@H]2CC(C)(C)/C=C/C1=O

SELFIES: [C][/C][=C][\C][C][C@@][Branch1][C][C][O][C@H1][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][Ring1][#C][=O]

InChI: InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 29.6 Ų
- LogP: 3.3