DICTAMNINE

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Synonyms
UNII HQZ3798D0A
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 WIONIXOBNMDJFJ-UHFFFAOYSA-N
Smiles COc1c2ccoc2nc3ccccc13
InChI
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9NO2
Molecular Weight 199.21
AlogP 2.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 35.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 min prior to substrate addition measured after 20 min by Ellman's method Homo sapiens None
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate at 0.1 mg/ml incubated for 20 min prior to substrate addition measured after 20 min by Ellman's method Homo sapiens 12.6 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) after 3 days Tribolium castaneum None Antifeedant activity against adult of Tribolium castaneum (red flour beetle) after 3 days Tribolium castaneum 57.6 ppm
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) after 3 days Tribolium castaneum None Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) after 3 days Tribolium castaneum 47.9 ppm
Antifeedant activity against adult of Sitophilus zeamais after 3 days Sitophilus zeamais None Antifeedant activity against adult of Sitophilus zeamais after 3 days Sitophilus zeamais 91.7 ppm
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 300 ppm after 3 days relative to control Tribolium castaneum 82.21 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 100 ppm after 3 days relative to control Tribolium castaneum 64.42 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 30 ppm after 3 days relative to control Tribolium castaneum 38.52 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 10 ppm after 3 days relative to control Tribolium castaneum 21.77 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 3 ppm after 3 days relative to control Tribolium castaneum 4.59 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 300 ppm after 3 days relative to control Tribolium castaneum 81.24 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 30 ppm after 3 days relative to control Tribolium castaneum 32.38 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 100 ppm after 3 days relative to control Tribolium castaneum 59.58 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 10 ppm after 3 days relative to control Tribolium castaneum 17.06 %
Antifeedant activity against adult of Sitophilus zeamais assessed as feeding deterrence index at 300 ppm after 3 days relative to control Sitophilus zeamais 68.04 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as feeding deterrence index at 3 ppm after 3 days relative to control Tribolium castaneum 7.31 %
Antifeedant activity against adult of Sitophilus zeamais assessed as feeding deterrence index at 100 ppm after 3 days relative to control Sitophilus zeamais 51.77 %
Antifeedant activity against adult of Sitophilus zeamais assessed as feeding deterrence index at 10 ppm after 3 days relative to control Sitophilus zeamais 17.87 %
Antifeedant activity against adult of Sitophilus zeamais assessed as feeding deterrence index at 30 ppm after 3 days relative to control Sitophilus zeamais 30.99 %
Antifeedant activity against adult of Sitophilus zeamais assessed as feeding deterrence index at 3 ppm after 3 days relative to control Sitophilus zeamais 9.69 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as mortality at 100 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as mortality at 300 ppm after 3 days relative to control Tribolium castaneum 4.0 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as mortality at 30 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as mortality at 3 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as mortality at 10 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as mortality at 300 ppm after 3 days relative to control Tribolium castaneum 2.0 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as mortality at 30 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as mortality at 100 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as mortality at 10 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against adult of Sitophilus zeamais assessed as mortality at 300 ppm after 3 days relative to control Sitophilus zeamais 0.0 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as mortality at 3 ppm after 3 days relative to control Tribolium castaneum 0.0 %
Antifeedant activity against adult of Sitophilus zeamais assessed as mortality at 100 ppm after 3 days relative to control Sitophilus zeamais 0.0 %
Antifeedant activity against adult of Sitophilus zeamais assessed as mortality at 10 ppm after 3 days relative to control Sitophilus zeamais 0.0 %
Antifeedant activity against adult of Sitophilus zeamais assessed as mortality at 30 ppm after 3 days relative to control Sitophilus zeamais 0.0 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 300 ppm after 3 days relative to control Tribolium castaneum 13.2 %
Antifeedant activity against adult of Sitophilus zeamais assessed as mortality at 3 ppm after 3 days relative to control Sitophilus zeamais 0.0 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 100 ppm after 3 days relative to control Tribolium castaneum 17.43 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 30 ppm after 3 days relative to control Tribolium castaneum 20.53 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 10 ppm after 3 days relative to control Tribolium castaneum 18.07 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 3 ppm after 3 days relative to control Tribolium castaneum 19.8 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 300 ppm after 3 days relative to control Tribolium castaneum 13.81 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 100 ppm after 3 days relative to control Tribolium castaneum 17.88 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 30 ppm after 3 days relative to control Tribolium castaneum 18.35 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 10 ppm after 3 days relative to control Tribolium castaneum 19.91 %
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as efficiency of conversion of ingested food at 3 ppm after 3 days relative to control Tribolium castaneum 21.25 %
Antifeedant activity against adult of Sitophilus zeamais assessed as efficiency of conversion of ingested food at 300 ppm after 3 days relative to control Sitophilus zeamais 6.81 %
Antifeedant activity against adult of Sitophilus zeamais assessed as efficiency of conversion of ingested food at 100 ppm after 3 days relative to control Sitophilus zeamais 9.73 %
Antifeedant activity against adult of Sitophilus zeamais assessed as efficiency of conversion of ingested food at 10 ppm after 3 days relative to control Sitophilus zeamais 10.42 %
Antifeedant activity against adult of Sitophilus zeamais assessed as efficiency of conversion of ingested food at 30 ppm after 3 days relative to control Sitophilus zeamais 9.78 %
Antifeedant activity against adult of Sitophilus zeamais assessed as efficiency of conversion of ingested food at 3 ppm after 3 days relative to control Sitophilus zeamais 9.1 %
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 100 ppm after 3 days relative to control Tribolium castaneum 123.74 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 300 ppm after 3 days relative to control Tribolium castaneum 84.83 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 30 ppm after 3 days relative to control Tribolium castaneum 168.23 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 3 ppm after 3 days relative to control Tribolium castaneum 254.2 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 10 ppm after 3 days relative to control Tribolium castaneum 213.17 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 100 ppm after 3 days relative to control Tribolium castaneum 59.8 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 300 ppm after 3 days relative to control Tribolium castaneum 22.21 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 30 ppm after 3 days relative to control Tribolium castaneum 101.27 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 3 ppm after 3 days relative to control Tribolium castaneum 132.89 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative consumption rate at 10 ppm after 3 days relative to control Tribolium castaneum 129.71 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative consumption rate at 300 ppm after 3 days relative to control Sitophilus zeamais 35.13 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative consumption rate at 30 ppm after 3 days relative to control Sitophilus zeamais 86.75 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative consumption rate at 100 ppm after 3 days relative to control Sitophilus zeamais 52.65 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative consumption rate at 10 ppm after 3 days relative to control Sitophilus zeamais 110.95 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative consumption rate at 3 ppm after 3 days relative to control Sitophilus zeamais 126.78 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 100 ppm after 3 days relative to control Tribolium castaneum 19.14 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 300 ppm after 3 days relative to control Tribolium castaneum 7.08 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 30 ppm after 3 days relative to control Tribolium castaneum 31.75 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 3 ppm after 3 days relative to control Tribolium castaneum 52.88 ug/mg/day
Antifeedant activity against larvae of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 10 ppm after 3 days relative to control Tribolium castaneum 47.56 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 100 ppm after 3 days relative to control Tribolium castaneum 13.49 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 300 ppm after 3 days relative to control Tribolium castaneum 6.45 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 30 ppm after 3 days relative to control Tribolium castaneum 20.27 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative growth rate at 3 ppm after 3 days relative to control Sitophilus zeamais 15.71 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative growth rate at 10 ppm after 3 days relative to control Sitophilus zeamais 14.32 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative growth rate at 30 ppm after 3 days relative to control Sitophilus zeamais 12.08 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative growth rate at 100 ppm after 3 days relative to control Sitophilus zeamais 9.49 ug/mg/day
Antifeedant activity against adult of Sitophilus zeamais assessed as relative growth rate at 300 ppm after 3 days relative to control Sitophilus zeamais 3.21 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 3 ppm after 3 days relative to control Tribolium castaneum 29.56 ug/mg/day
Antifeedant activity against adult of Tribolium castaneum (red flour beetle) assessed as relative growth rate at 10 ppm after 3 days relative to control Tribolium castaneum 27.3 ug/mg/day

Cross References

Resources Reference
ChEMBL CHEMBL22533
FDA SRS HQZ3798D0A
PubChem 68085
SureChEMBL SCHEMBL1760700
ZINC ZINC00265517
CONTENTS