Synonyms
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VMEGFMNVSYVVOM-UHFFFAOYSA-N
Smiles CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC
InChI
InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30O4
Molecular Weight 322.44
AlogP 5.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 11.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 100.0 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 75.0 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 3 days post compound exposure Coptotermes formosanus 13.3 %
Antifeedant activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 42.4 +/- 4.3 mg) Coptotermes formosanus 19.3 mg

Cross References

Resources Reference
ChEMBL CHEMBL217894
PDB DCQ
PubChem 2971
SureChEMBL SCHEMBL2459726