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 AMKNOBHCKRZHIO-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChI
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30O4
Molecular Weight 322.44
AlogP 5.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 74.6
Molecular species ACID
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 81.7 %
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 76.7 %
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 5.0 %
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 = 15.9 +/- 10.4 mg) Coptotermes formosanus 0.3 mg
Antimycobacterial activity against MDR Mycobacterium tuberculosis grown in MGIT liquid medium assessed as growth inhibition measured after 4 weeks by BACTEC method Mycobacterium tuberculosis 65.0 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown in MGIT liquid medium assessed as growth inhibition measured after 4 weeks by BACTEC method Mycobacterium tuberculosis H37Rv 35.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL462801
PubChem 100659
SureChEMBL SCHEMBL2311835