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 SOECUQMRSRVZQQ-UHFFFAOYSA-N
Smiles COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C
InChI
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O4
Molecular Weight 250.29
AlogP 2.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 8.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 8.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 10.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 3.3 %
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 100.0 %
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 70.0 %
Antifeedant activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 78.2 +/- 26.7 mg) Coptotermes formosanus 98.5 mg
Antifeedant activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 78.2 +/- 26.7 mg) Coptotermes formosanus 77.3 mg
Antifeedant activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 78.2 +/- 26.7 mg) Coptotermes formosanus 98.1 mg
Antifeedant activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 78.2 +/- 26.7 mg) Coptotermes formosanus 101.6 mg
Antifeedant activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 78.2 +/- 26.7 mg) Coptotermes formosanus 95.8 mg
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 = 85 +/- 15.1 mg) Coptotermes formosanus 16.9 mg
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 8.3 %

Cross References

Resources Reference
ChEMBL CHEMBL1236594
PDB UQ1
PubChem 4462
SureChEMBL SCHEMBL1129498