Synonyms
UNII 25HLF91DGR
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 CPTJXGLQLVPIGP-UHFFFAOYSA-N
Smiles COc1ccc2C=CC(C)(C)Oc2c1
InChI
InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O2
Molecular Weight 190.24
AlogP 2.6
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Inhibition of deoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 152 ppm at 26.5 degC after 7 days by LC/MS analysis Fusarium graminearum 25.0 %
Inhibition of deoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 5.7 ppm at 26.5 degC after 7 days by LC/MS analysis Fusarium graminearum 20.0 %
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 1.3 ppm
Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in liquid culture at 26.5 degC after 7 days by thin layer chromatography Fusarium graminearum 16600.0 nM
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 41.9
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 115.7
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 73.8
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 55.2
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 164.6
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 77.8
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 86.8
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 83.8
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 139.0
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 80.1
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 38.3
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 41.8
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 139.0
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 83.8
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 119.2
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 55.2
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 64.1
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 55.1

Cross References

Resources Reference
ChEMBL CHEMBL451866
FDA SRS 25HLF91DGR
PubChem 28619
SureChEMBL SCHEMBL118080
ZINC ZINC00406976