Molecule ID: 133145

IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one

Description: The molecule is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone.

SMILES: COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.6