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 NAZQGEFZVRZESC-UHFFFAOYSA-N
Smiles CCCCOc1ccc(OCC=C)cc1
InChI
InChI=1S/C13H18O2/c1-3-5-11-15-13-8-6-12(7-9-13)14-10-4-2/h4,6-9H,2-3,5,10-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.28
AlogP 3.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Oviposition deterrent activity against adult female Trichoplusia ni (cabbage looper) moths introduced along with male moths into oviposition cage containing compound pretreated cabbage leaves assessed as eggs laying on the leaf disks at 0.25% after 48 hr by oviposition choice bioassay Trichoplusia ni 16.8 %
Toxicity against third-instar larval stage of Trichoplusia ni (cabbage looper) assessed as mortality at 0.25% measured after 24 hr by contact toxicity bioassay Trichoplusia ni 10.0 %
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper) after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni 22.6 microg/cm2
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper), Trichoplusia ni at 50 ug/cm'2 after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni 82.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2252491
PubChem 20098151
SureChEMBL SCHEMBL3390966