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 ADFWQBGTDJIESE-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChI
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H36O3
Molecular Weight 348.52
AlogP 8.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.2 mg/mL Cydia pomonella 25.0 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.5 mg/mL Cydia pomonella 26.7 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 2 mg/mL Cydia pomonella 73.7 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 5 mg/mL Cydia pomonella 81.8 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 1 mg/mL Cydia pomonella 91.7 %

Cross References

Resources Reference
ChEMBL CHEMBL33778
PubChem 167551
SureChEMBL SCHEMBL627981