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 RQSIKUKAIKLGQP-UHFFFAOYSA-N
Smiles CCOc1cccc(CC=C)c1OCC
InChI
InChI=1S/C13H18O2/c1-4-8-11-9-7-10-12(14-5-2)13(11)15-6-3/h4,7,9-10H,1,5-6,8H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.28
AlogP 3.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0
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 27.0 %
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 31.0 %
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 20.0 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 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2271207
PubChem 24770427
SureChEMBL SCHEMBL3459844