Molecule ID: 5470187

IUPAC Name: (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

Description: The molecule is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene.

SMILES: C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1

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

InChI: InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 3.9