SCHINIFOLINE

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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 HCUSLQJBGQJQCB-UHFFFAOYSA-N
Smiles CCCCCCCC1=CC(=O)c2ccccc2N1C
InChI
InChI=1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23NO
Molecular Weight 257.37
AlogP 4.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks after 3 days by flour disk bioassay Tribolium castaneum 47.81 ppm
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks after 3 days by flour disk bioassay Sitophilus zeamais 85.63 ppm
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks at 1000 ppm after 3 days by flour disk bioassay Tribolium castaneum 98.34 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks at 300 ppm after 3 days by flour disk bioassay Tribolium castaneum 85.85 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks at 100 ppm after 3 days by flour disk bioassay Tribolium castaneum 66.28 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks at 30 ppm after 3 days by flour disk bioassay Tribolium castaneum 45.07 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks at 10 ppm after 3 days by flour disk bioassay Tribolium castaneum 18.64 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks at 3 ppm after 3 days by flour disk bioassay Tribolium castaneum 4.46 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks at 1000 ppm after 3 days by flour disk bioassay Sitophilus zeamais 92.15 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks at 300 ppm after 3 days by flour disk bioassay Sitophilus zeamais 72.35 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks at 100 ppm after 3 days by flour disk bioassay Sitophilus zeamais 59.19 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks at 30 ppm after 3 days by flour disk bioassay Sitophilus zeamais 26.69 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks at 10 ppm after 3 days by flour disk bioassay Sitophilus zeamais 10.28 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks at 3 ppm after 3 days by flour disk bioassay Sitophilus zeamais 1.47 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as mortality at 1000 ppm after 3 days by flour disk bioassay (Rvb = 0%) Tribolium castaneum 20.0 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as mortality at 300 ppm after 3 days by flour disk bioassay (Rvb = 0%) Tribolium castaneum 8.0 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as mortality at 100 ppm after 3 days by flour disk bioassay (Rvb = 0%) Tribolium castaneum 2.0 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as mortality at 30 ppm after 3 days by flour disk bioassay (Rvb = 0%) Tribolium castaneum 0.0 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as mortality at 10 ppm after 3 days by flour disk bioassay (Rvb = 0%) Tribolium castaneum 0.0 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as mortality at 3 ppm after 3 days by flour disk bioassay (Rvb = 0%) Tribolium castaneum 0.0 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as mortality at 1000 ppm after 3 days by flour disk bioassay (Rvb = 0%) Sitophilus zeamais 16.0 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as mortality at 300 ppm after 3 days by flour disk bioassay (Rvb = 0%) Sitophilus zeamais 6.0 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as mortality at 100 ppm after 3 days by flour disk bioassay (Rvb = 0%) Sitophilus zeamais 0.0 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as mortality at 30 ppm after 3 days by flour disk bioassay (Rvb = 0%) Sitophilus zeamais 2.0 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as mortality at 10 ppm after 3 days by flour disk bioassay (Rvb = 0%) Sitophilus zeamais 0.0 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as mortality at 3 ppm after 3 days by flour disk bioassay (Rvb = 0%) Sitophilus zeamais 0.0 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as food utilization rate at 1000 ppm after 3 days by flour disk bioassay (Rvb = 20.59 +/-1.47%) Tribolium castaneum 3.29 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as food utilization rate at 300 ppm after 3 days by flour disk bioassay (Rvb = 20.59 +/-1.47%) Tribolium castaneum 7.53 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as food utilization rate at 100 ppm after 3 days by flour disk bioassay (Rvb = 20.59 +/-1.47%) Tribolium castaneum 11.57 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as food utilization rate at 30 ppm after 3 days by flour disk bioassay (Rvb = 20.59 +/-1.47%) Tribolium castaneum 16.5 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as food utilization rate at 10 ppm after 3 days by flour disk bioassay (Rvb = 20.59 +/-1.47%) Tribolium castaneum 20.32 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as food utilization rate at 3 ppm after 3 days by flour disk bioassay (Rvb = 20.59 +/-1.47%) Tribolium castaneum 20.68 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as food utilization rate at 1000 ppm after 3 days by flour disk bioassay (Rvb = 11.09 +/-1.12%) Sitophilus zeamais 3.84 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as food utilization rate at 300 ppm after 3 days by flour disk bioassay (Rvb = 11.09 +/-1.12%) Sitophilus zeamais 5.92 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as food utilization rate at 100 ppm after 3 days by flour disk bioassay (Rvb = 11.09 +/-1.12%) Sitophilus zeamais 7.54 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as food utilization rate at 30 ppm after 3 days by flour disk bioassay (Rvb = 11.09 +/-1.12%) Sitophilus zeamais 10.07 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as food utilization rate at 10 ppm after 3 days by flour disk bioassay (Rvb = 11.09 +/-1.12%) Sitophilus zeamais 10.73 %
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as food utilization rate at 3 ppm after 3 days by flour disk bioassay (Rvb = 11.09 +/-1.12%) Sitophilus zeamais 11.21 %
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative food consumption rate at 1000 ppm after 3 days by flour disk bioassay (Rvb = 143.22 +/-4.32 ug/mg/day) Tribolium castaneum 2.13 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative food consumption rate at 300 ppm after 3 days by flour disk bioassay (Rvb = 143.22 +/-4.32 ug/mg/day) Tribolium castaneum 21.29 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative food consumption rate at 100 ppm after 3 days by flour disk bioassay (Rvb = 143.22 +/-4.32 ug/mg/day) Tribolium castaneum 53.37 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative food consumption rate at 30 ppm after 3 days by flour disk bioassay (Rvb = 143.22 +/-4.32 ug/mg/day) Tribolium castaneum 79.64 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative food consumption rate at 10 ppm after 3 days by flour disk bioassay (Rvb = 143.22 +/-4.32 ug/mg/day) Tribolium castaneum 119.29 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative food consumption rate at 3 ppm after 3 days by flour disk bioassay (Rvb = 143.22 +/-4.32 ug/mg/day) Tribolium castaneum 139.51 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative food consumption rate at 1000 ppm after 3 days by flour disk bioassay (Rvb = 122.72 +/-4.32 ug/mg/day) Sitophilus zeamais 10.51 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative food consumption rate at 300 ppm after 3 days by flour disk bioassay (Rvb = 122.72 +/-4.32 ug/mg/day) Sitophilus zeamais 34.51 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative food consumption rate at 100 ppm after 3 days by flour disk bioassay (Rvb = 122.72 +/-4.32 ug/mg/day) Sitophilus zeamais 50.29 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative food consumption rate at 30 ppm after 3 days by flour disk bioassay (Rvb = 122.72 +/-4.32 ug/mg/day) Sitophilus zeamais 89.93 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative food consumption rate at 10 ppm after 3 days by flour disk bioassay (Rvb = 122.72 +/-4.32 ug/mg/day) Sitophilus zeamais 114.13 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative food consumption rate at 3 ppm after 3 days by flour disk bioassay (Rvb = 122.72 +/-4.32 ug/mg/day) Sitophilus zeamais 122.39 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative growth rate at 1000 ppm after 3 days by flour disk bioassay (Rvb = 29.49 +/-1.35 ug/mg/day) Tribolium castaneum 0.07 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative growth rate at 300 ppm after 3 days by flour disk bioassay (Rvb = 29.49 +/-1.35 ug/mg/day) Tribolium castaneum 1.6 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative growth rate at 100 ppm after 3 days by flour disk bioassay (Rvb = 29.49 +/-1.35 ug/mg/day) Tribolium castaneum 6.17 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative growth rate at 30 ppm after 3 days by flour disk bioassay (Rvb = 29.49 +/-1.35 ug/mg/day) Tribolium castaneum 13.13 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative growth rate at 10 ppm after 3 days by flour disk bioassay (Rvb = 29.49 +/-1.35 ug/mg/day) Tribolium castaneum 24.24 ug/mg/day
Feeding deterrent activity against adult Tribolium castaneum (red flour beetle) on compound pre-treated wheat flour disks assessed as relative growth rate at 3 ppm after 3 days by flour disk bioassay (Rvb = 29.49 +/-1.35 ug/mg/day) Tribolium castaneum 28.85 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative growth rate at 1000 ppm after 3 days by flour disk bioassay (Rvb = 13.61 +/-1.13 ug/mg/day) Sitophilus zeamais 0.4 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative growth rate at 300 ppm after 3 days by flour disk bioassay (Rvb = 13.61 +/-1.13 ug/mg/day) Sitophilus zeamais 2.04 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative growth rate at 100 ppm after 3 days by flour disk bioassay (Rvb = 13.61 +/-1.13 ug/mg/day) Sitophilus zeamais 3.79 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative growth rate at 10 ppm after 3 days by flour disk bioassay (Rvb = 13.61 +/-1.13 ug/mg/day) Sitophilus zeamais 12.25 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative growth rate at 30 ppm after 3 days by flour disk bioassay (Rvb = 13.61 +/-1.13 ug/mg/day) Sitophilus zeamais 9.06 ug/mg/day
Feeding deterrent activity against adult Sitophilus zeamais on compound pretreated wheat flour disks assessed as relative growth rate at 3 ppm after 3 days by flour disk bioassay (Rvb = 13.61 +/-1.13 ug/mg/day) Sitophilus zeamais 13.72 ug/mg/day

Cross References

Resources Reference
ChEMBL CHEMBL2230198
PubChem 133504
CONTENTS