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 RARONMVSEDXYIY-SFTDATJTSA-N
Smiles CCCCCCCCCO[C@H]1C=CC[C@H]1CCOCCC(C)C
InChI
InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-16-23-21-13-11-12-20(21)15-18-22-17-14-19(2)3/h11,13,19-21H,4-10,12,14-18H2,1-3H3/t20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H40O2
Molecular Weight 324.54
AlogP 6.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 15.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 23.0
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 None
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 None
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 None
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 22.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252434
PubChem 24744921