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 WQBCMSRNKZRXJC-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCC(CCCCC)C1=C(O)C(=O)C(=C(O)C1=O)C
InChI
InChI=1S/C26H44O4/c1-4-6-8-9-10-11-12-13-14-15-17-19-21(18-16-7-5-2)22-25(29)23(27)20(3)24(28)26(22)30/h21,27,30H,4-19H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H44O4
Molecular Weight 420.63
AlogP 8.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 74.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Termiticidal activity against Coptotermes formosanus placed on 2 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 20.0 %
Termiticidal activity against Coptotermes formosanus placed on 2 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 6.7 %
Termiticidal activity against Coptotermes formosanus placed on 2 % wt/wt compound treated filter paper assessed as termite mortality measured 3 days post compound exposure Coptotermes formosanus 0.0 %
Antifeedant activity against Coptotermes formosanus placed on 2 % 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 95.7 mg

Cross References

Resources Reference
ChEMBL CHEMBL2252838
PubChem 76308301