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 HOYMTWYUMQYPBU-UHFFFAOYSA-N
Smiles CC(C)CCOc1ccc(OCC=C)cc1
InChI
InChI=1S/C14H20O2/c1-4-10-15-13-5-7-14(8-6-13)16-11-9-12(2)3/h4-8,12H,1,9-11H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.31
AlogP 3.99
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 16.0
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 18.8 %
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 7.0 %
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 15.7 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 75.1 %
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 None
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 -25.0 %
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 None
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 None

Cross References

Resources Reference
ChEMBL CHEMBL2252492
PubChem 24744925
SureChEMBL SCHEMBL2840947