Molecule ID: 26088037

IUPAC Name: (5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one

Description: The molecule is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has a role as an antineoplastic agent, a prostaglandin antagonist and a plant metabolite. It is a ketone and a member of guaiacols.

SMILES: COc1cc(CC[C@H](CC(=O)CCc2ccccc2)OC)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][C@H1][Branch1][S][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][=Branch1][O]

InChI: InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 3.6