(E,E)-8,10-DODECADIENYL TRIFLUOROMETHYL KETONE

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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 KIDZHAYBFBUNRV-MQQKCMAXSA-N
Smiles C\C=C\C=C\CCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C13H19F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2-5H,6-11H2,1H3/b3-2+,5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19F3O
Molecular Weight 248.28
AlogP 4.87
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Induction of electrophysiological response in male Cydia pomonella (codling moth) antennae relative to codlemone Cydia pomonella 42.0 %
Inhibition of pheromone-degrading enzyme in Cydia pomonella (codling moth) antenna assessed as nondegraded pheromone level at 1 mM preincubated for 30 min prior to addition of codlemone substrate measured after 60 min by gas chromatographic analysis Cydia pomonella 50.0 %
Inhibition of pheromone-degrading enzyme in Cydia pomonella (codling moth) antenna at 500 uM preincubated for 30 min prior to addition of codlemone substrate measured after 60 min by gas chromatographic analysis Cydia pomonella 30.6 %
Inhibition of pheromone-degrading enzyme in Cydia pomonella (codling moth) antenna at 250 uM preincubated for 30 min prior to addition of codlemone substrate measured after 60 min by gas chromatographic analysis Cydia pomonella 20.3 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as course angle at codlemone to compound ratio of 2:1 by wind tunnel assay (codlemone Rvb = 8.2 +/-3.3 degrees) Cydia pomonella 32.0 degree
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as drift angle at codlemone to compound ratio of 2:1 by wind tunnel assay (codlemone Rvb = 16 +/-4.5 degrees) Cydia pomonella 55.2 degree
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as track angle at codlemone to compound ratio of 2:1 by wind tunnel assay (codlemone Rvb = 24.2 +/-6 degrees) Cydia pomonella 87.2 degree
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as turning frequency at codlemone to compound ratio of 2:1 by wind tunnel assay (codlemone Rvb = 11.6 +/-2.45/s) Cydia pomonella 4.75 /s
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as ground speed at codlemone to compound ratio of 2:1 by wind tunnel assay (codlemone Rvb = 97 +/-8 cm/s) Cydia pomonella 121.0 cm/s
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as total flight duration at codlemone to compound ratio of 2:1 by wind tunnel assay (codlemone Rvb = 7.1 +/-0.4 secs) Cydia pomonella 8.05 s
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as total flight distance at codlemone to compound ratio of 2:1by wind tunnel assay (codlemone Rvb = 227 +/-17.6 cm) Cydia pomonella 340.5 cm
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects contacted the attractant source at codlemone to compound ratio of 1:10 by wind tunnel assay (Rvb = 61% ) Cydia pomonella 2.0 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects displaying upwind flight until 2/3 of total length of tunnel at codlemone to compound ratio of 1:10 by wind tunnel assay Cydia pomonella 7.0 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects contacted the attractant source at codlemone to compound ratio of 1:5 by wind tunnel assay (Rvb = 61% ) Cydia pomonella 2.0 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects displaying upwind flight until 2/3 of total length of tunnel at codlemone to compound ratio of 1:5 by wind tunnel assay Cydia pomonella 7.0 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects contacted the attractant source at codlemone to compound ratio of 1:1 by wind tunnel assay (Rvb = 61% ) Cydia pomonella 20.0 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects displaying upwind flight until 1/3 of total length of tunnel at codlemone to compound ratio of 1:1 by wind tunnel assay Cydia pomonella 45.0 %
Antagonist activity against pheromone-induced attraction behavior in male Cydia pomonella (codling moth) assessed as insects displaying wing fanning behaviour at codlemone to compound ratio of 1:1 by wind tunnel assay Cydia pomonella 53.0 %
Antagonist activity against pheromone-induced EAG depolarization response in male Cydia pomonella (codling moth) antenna presatured with 50 to 100 ug drug vapours measured after 2 hr by electrophysiology test Cydia pomonella 92.0 %
Antagonist activity against pheromone-induced EAG depolarization response in male Cydia pomonella (codling moth) antenna presatured with 1 to 10 ug drug vapours measured after 2 hr by electrophysiology test Cydia pomonella None

Cross References

Resources Reference
ChEMBL CHEMBL2230041
PubChem 76329572
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