Synonyms
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 MKYNICZKXITARB-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)c1ccncc1
InChI
InChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO2
Molecular Weight 207.27
AlogP 2.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 39.19
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips tabaci 1.2
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 0.0
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 0.0
Antibacterial activity against Bacillus subtilis Bacillus subtilis 50.0 ug.mL-1
Antibacterial activity against Escherichia coli Escherichia coli 50.0 ug.mL-1
Antimicrobial activity against Proteus vulgaris Proteus vulgaris 36.0 ug.mL-1
Antitubercular activity against Mycobacterium tuberculosis Mycobacterium tuberculosis 24.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL118409
PubChem 531656
SureChEMBL SCHEMBL4951158
ZINC ZINC15442190