PROCOCENE II

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Synonyms
UNII 1W2R4TRY5H
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 PTIDGSWTMLSGAH-UHFFFAOYSA-N
Smiles COc1cc2OC(C)(C)C=Cc2cc1OC
InChI
InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.26
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 27.69
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Inhibition of deoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 26.5 degC after 7 days by LC/MS analysis Fusarium graminearum 2.0 ppm
Effect on deoxynivalenol synthetic pathway intermediates accumulation in Fusarium graminearum at 30 uM by TLC analysis Fusarium graminearum None
Downregulation of Tri10 gene expression in Fusarium graminearum at 26.5 degC measured after 48 to 96 hr by quantitative-RT-PCR analysis Fusarium graminearum None
Downregulation of Tri6 gene expression in Fusarium graminearum at 26.5 degC measured after 48 to 96 hr by quantitative-RT-PCR analysis Fusarium graminearum None
Downregulation of Tri5 gene expression in Fusarium graminearum at 3 to 30 uM at 26.5 degC measured after 48 to 144 hr by quantitative-RT-PCR analysis Fusarium graminearum None
Downregulation of Tri4 gene expression in Fusarium graminearum at 3 to 30 uM at 26.5 degC measured after 48 to 144 hr by quantitative-RT-PCR analysis Fusarium graminearum None
Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in liquid culture at 3 to 30 uM at 26.5 degC measured after 48 to 144 hr by thin layer chromatography Fusarium graminearum None
Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 26.5 degC after 7 days by LC/MS analysis Fusarium graminearum 0.36 ppm
Growth inhibition of Fusarium graminearum assessed as mycelial weight at 26.5 degC after 7 days Fusarium graminearum None
Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in liquid culture at 26.5 degC after 7 days by thin layer chromatography Fusarium graminearum 1200.0 nM Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in liquid culture at 26.5 degC after 7 days by thin layer chromatography Fusarium graminearum None
Antifeeding activity against Leptinotarsa decemlineata adults in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test Leptinotarsa decemlineata 44.2
Antifeeding activity against Aphididae (aphids) in compound treated chinese cabbage leaves assessed as settled aphids measured up to 24 hr Aphididae None
Antifeeding activity against Leptinotarsa decemlineata adults in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test Leptinotarsa decemlineata 116.0
Antifeeding activity against Leptinotarsa decemlineata adults in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test Leptinotarsa decemlineata 71.8
Antifeeding activity against Sitophilus granarius (granary weevil) adults in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test Sitophilus granarius 100.0
Antifeeding activity against Leptinotarsa decemlineata larvaes in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test Leptinotarsa decemlineata 124.1
Antifeeding activity against Leptinotarsa decemlineata larvaes in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test Leptinotarsa decemlineata 32.9
Antifeeding activity against Leptinotarsa decemlineata larvaes in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test Leptinotarsa decemlineata 91.2
Antifeeding activity against Sitophilus granarius (granary weevil) adults in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test Sitophilus granarius 94.2
Antifeeding activity against Sitophilus granarius (granary weevil) adults in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test Sitophilus granarius 194.2
Antifeeding activity against Trogoderma granarium (khapra beetle) larvaes in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test Trogoderma granarium 198.6
Antifeeding activity against Trogoderma granarium (khapra beetle) larvaes in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test Trogoderma granarium 100.0
Antifeeding activity against Trogoderma granarium (khapra beetle ) larvaes in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test Trogoderma granarium 98.6
Antifeeding activity against Tribolium confusum (confused flour beetle) adults in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test Tribolium confusum 194.2
Antifeeding activity against Tribolium confusum (confused flour beetle) adults in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test Tribolium confusum 94.2
Antifeeding activity against Tribolium confusum (confused flour beetle) larvaes in compound treated wheat wafer disk assessed as total coefficient of deterrence by feeding deterrent activity test Tribolium confusum 165.7
Antifeeding activity against Tribolium confusum (confused flour beetle) adults in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test Tribolium confusum 100.0
Antifeeding activity against Tribolium confusum (confused flour beetle) larvaes in compound treated wheat wafer disk assessed as relative coefficient of deterrence by feeding deterrent activity test Tribolium confusum 97.1
Antifeeding activity against Tribolium confusum (confused flour beetle) larvaes in compound treated wheat wafer disk assessed as absolute coefficient of deterrence by feeding deterrent activity test Tribolium confusum 68.6
Morphogenetic activity against fifth-instar nymphs of Oncopeltus fasciatus assessed as occurrence of precocious metamorphosis at 3 ug/cm'2 Oncopeltus fasciatus 5.0 %
Morphogenetic activity against fourth-instar nymphs of Oncopeltus fasciatus assessed as occurrence of precocious metamorphosis at 3 ug/cm'2 Oncopeltus fasciatus 27.5 %
Morphogenetic activity against third-instar nymphs of Oncopeltus fasciatus assessed as occurrence of precocious metamorphosis at 3 ug/cm'2 Oncopeltus fasciatus 22.5 %
Insecticidal activity against fourth-instar larvae of Pieris brassicae assessed as mortality per insect after 5 days Pieris brassicae 39.5 ug
Morphogenetic activity against second-instar nymphs of Oncopeltus fasciatus assessed as mortality at 3 ug/cm'2 Oncopeltus fasciatus 45.0 %

Cross References

Resources Reference
ChEMBL CHEMBL448964
FDA SRS 1W2R4TRY5H
PubChem 12565
SureChEMBL SCHEMBL119925
CONTENTS