GAMMA-THUJAPLICIN

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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 WKEWHSLZDDZONF-UHFFFAOYSA-N
Smiles CC(C)C1=CC=C(O)C(=O)C=C1
InChI
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 1.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Coptotermes formosanus assessed as mortality after 24 to 48 hr Coptotermes formosanus 0.05 g/m2
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.01 g/m2 after 48 hr relative to control Coptotermes formosanus 5.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.02 g/m2 after 48 hr relative to control Coptotermes formosanus 11.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.05 g/m2 after 48 hr relative to control Coptotermes formosanus 32.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.1 g/m2 after 48 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.2 g/m2 after 48 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 1 g/m2 after 48 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.01 g/m2 after 24 hr relative to control Coptotermes formosanus 0.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.05 g/m2 after 24 hr relative to control Coptotermes formosanus 10.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.02 g/m2 after 24 hr relative to control Coptotermes formosanus 0.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.1 g/m2 after 24 hr relative to control Coptotermes formosanus 20.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.2 g/m2 after 24 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 1 g/m2 after 24 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality after 24 hr by clip method Tyrophagus putrescentiae 0.02 g/m2
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.01 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 0.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.02 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 51.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.05 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 66.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.1 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 84.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.2 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.5 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 1 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 100.0 %
Antifungal activity against Pycnoporus coccineus IFO-4924 assessed as growth inhibition after 7 days by agar dilution method Pycnoporus coccineus 25.0 ug.mL-1
Antifungal activity against Lenzites betulinus IFO-4964 assessed as growth inhibition after 7 days by agar dilution method Lenzites betulinus 12.5 ug.mL-1
Antifungal activity against Schizophyllum commune IFO-4928 assessed as growth inhibition after 7 days by agar dilution method Schizophyllum commune 12.5 ug.mL-1
Antifungal activity against Trametes versicolor IFO-4940 assessed as growth inhibition after 7 days by agar dilution method Trametes versicolor 6.25 ug.mL-1
Antifungal activity against Daedalea dickinsii IFO-4979 assessed as growth inhibition after 7 days by agar dilution method Daedalea dickinsii 0.2 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL1275999
PubChem 12649
SureChEMBL SCHEMBL10668692
ZINC ZINC00899531
CONTENTS