Molecule ID: 160512

IUPAC Name: (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one

Description: The molecule is a sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a sesquiterpenoid and an enone.

SMILES: CC(C)=CC(=O)C[C@H](C)c1ccc(C)cc1

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

InChI: InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 4.0