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 KKRXDNYRUZGPFM-UHFFFAOYSA-N
Smiles CCCCCCCCCC1=CC(=O)c2ccccc2N1
InChI
InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25NO
Molecular Weight 271.4
AlogP 5.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 30 uM after 120 hr by microplate photometric analysis Diaporthe ampelina None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 300 uM after 120 hr by microplate photometric analysis Phomopsis obscurans None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 100 uM after 120 hr by microplate photometric analysis Phomopsis obscurans 100.0 %
Stimulation of Botryotinia fuckeliana growth at 30 uM after 48 hr by microplate photometric analysis Botryotinia fuckeliana None
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis Fusarium oxysporum 37.0 %
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 30 to 300 uM after 48 hr by microplate photometric analysis Colletotrichum fragariae None
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis Colletotrichum acutatum 50.0 %
Growth inhibition of Fusarium oxysporum at 300 uM after 48 hr by microtiter assay Fusarium oxysporum 37.0 %
Growth inhibition of Colletotrichum acutatum at 300 uM after 48 hr by microtiter assay Colletotrichum acutatum 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270128
PubChem 9856730
SureChEMBL SCHEMBL2126335