Molecule ID: 70697732

IUPAC Name: 5-hydroxy-2-[(E)-1-hydroxyhexadec-3-enylidene]cyclohexane-1,3-dione

Description: The molecule is a polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a polyketide, an enol and an enone.

SMILES: CCCCCCCCCCCC/C=C/CC(O)=C1C(=O)CC(O)CC1=O

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

InChI: InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h13-14,18,23-24H,2-12,15-17H2,1H3/b14-13+,22-19?

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 6.6