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 MBYNDKVOZOAOIS-FPLPWBNLSA-N
Smiles CCCCCC\C=C/CCCCCCCCCc1cccc(O)c1C(=O)O
InChI
InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38O3
Molecular Weight 374.56
AlogP 8.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0
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 0.5 mg/mL Cydia pomonella 37.5 %
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 54.5 %
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 5.3 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 10 mg/mL Cydia pomonella 60.0 %

Cross References

Resources Reference
ChEMBL CHEMBL470768
PubChem 5469634
SureChEMBL SCHEMBL5380767