ALPHA-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 TUFYVOCKVJOUIR-UHFFFAOYSA-N
Smiles CC(C)C1=C(O)C(=O)C=CC=C1
InChI
InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/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
Toxicity against ip dosed Mus musculus Slc:ddY (mouse) after 8 days Mus musculus 256.0 mg.kg-1
Growth inhibition of Mus musculus (mouse) P388 cells at >1.25 ug/ml after 48 hr by MTT assay Mus musculus 100.0 %
Growth inhibition of Mus musculus (mouse) P388 cells at 0.63 ug/ml after 48 hr by MTT assay Mus musculus 68.0 %
Growth inhibition of Mus musculus (mouse) P388 cells at 0.63 ug/ml after 24 hr by MTT assay Mus musculus 78.0 %
Growth inhibition of Mus musculus (mouse) P388 cells at >1.25 ug/ml after 24 hr by MTT assay Mus musculus 98.0 %
Growth inhibition of Mus musculus (mouse) P388 cells after 24 to 48 hr by MTT assay Mus musculus None
Acaricidal activity against Tyrophagus putrescentiae at high concentration Tyrophagus putrescentiae None
Acaricidal activity against Dermatophagoides farinae after 24 hr Dermatophagoides farinae 0.66 g/m2
Insecticidal activity against Reticulitermes speratus at 48 hr Reticulitermes speratus 0.02 g/m2
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.01 g/m'2 after 24 hr relative to control Dermatophagoides farinae 1.1 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.1 g/m'2 after 24 hr relative to control Dermatophagoides farinae 0.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.5 g/m'2 after 24 hr relative to control Dermatophagoides farinae 38.4 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 1 g/m'2 after 24 hr relative to control Dermatophagoides farinae 69.5 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.01 g/m'2 at 48 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.02 g/m'2 at 48 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.01 g/m'2 at 24 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.02 g/m'2 at 24 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.03 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.03 g/m'2 at 24 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.04 g/m'2 at 24 hr relative to control Reticulitermes speratus 13.3 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.04 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.05 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.1 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.05 g/m'2 at 24 hr relative to control Reticulitermes speratus 93.3 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.1 g/m'2 at 24 hr relative to control Reticulitermes speratus 100.0 %
Antibacterial activity against Legionella pneumophila SG 3 after 7 days by agar dilution method Legionella pneumophila 50.0 ug.mL-1
Antibacterial activity against Legionella pneumophila SG 1 after 7 days by agar dilution method Legionella pneumophila 12.5 ug.mL-1
Antifungal activity against Colletotrichum orbiculare MAFF 306518 after 15 days by agar dilution method Colletotrichum orbiculare 12.0 ug.mL-1
Antifungal activity against Colletotrichum lagenaria after 15 days by agar dilution method Colletotrichum lagenaria 12.0 ug.mL-1
Antifungal activity against Phomopsis obscurans MAFF 744018 after 15 days by agar dilution method Phomopsis obscurans 12.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana IFO 30915 after 15 days by agar dilution method Botryotinia fuckeliana 25.0 ug.mL-1
Antifungal activity against Fusarium solani IFO 9955 after 15 days by agar dilution method Fusarium solani 50.0 ug.mL-1
Antifungal activity against Pythium aphanidermatum IFO 32440 after 15 days by agar dilution method Pythium aphanidermatum 12.0 ug.mL-1
Antifungal activity against Thanatephorus cucumeris IFO 30455 after 15 days by agar dilution method Thanatephorus cucumeris 12.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL1275969
PubChem 80297
SureChEMBL SCHEMBL355645
ZINC ZINC02041733
CONTENTS