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 LGJBCKBJRGCJNQ-UHFFFAOYSA-N
Smiles CC(C)CCOc1ccc(O)c(CC=C)c1
InChI
InChI=1S/C14H20O2/c1-4-5-12-10-13(6-7-14(12)15)16-9-8-11(2)3/h4,6-7,10-11,15H,1,5,8-9H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.31
AlogP 4.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Toxicity against third-instar larval stage of Trichoplusia ni (cabbage looper) assessed as mortality at 0.25% after 24 hr by contact toxicity bioassay Trichoplusia ni 3.3 %
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 Trichoplusia ni 51.0 %
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper) in compound pretreated cabbage leaves after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni 57.0 microg/cm2
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper) in compound pretreated cabbage leaves at 50 ug/cm2 after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni 51.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2271180
PubChem 24770421
SureChEMBL SCHEMBL2847227