Molecule ID: 5318278

IUPAC Name: (E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one

Description: The molecule is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an enone and a member of guaiacols.

SMILES: COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O

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

InChI: InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.5