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 RYAUSSKQMZRMAI-ALOPSCKCSA-N
Smiles CC(CN1C[C@@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C
InChI
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H33NO
Molecular Weight 303.48
AlogP 4.84
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 12.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase Zea mays 400.0 nM
Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase Zea mays 400.0 nM
Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis Zea mays 800.0 nM
Antifungal activity against circular leaf spot causing Mycosphaerella nawae MY1 assessed as inhibition of mycelial growth on potato dextrose agar Mycosphaerella nawae 0.2 ug.mL-1
Antifungal activity against circular leaf spot causing Mycosphaerella nawae MY5 assessed as inhibition of mycelial growth on potato dextrose agar Mycosphaerella nawae 0.4 ug.mL-1
Selectivity index, ratio of EC50 for Oculimacula acuformis to EC50 for Oculimacula yallundae in presence of 10 g glucose by mycelial growth inhibition assay None 0.12
Fungicidal activity against Oculimacula yallundae assessed as inhibition of mycelial growth in presence of 10 g glucose incubated at 19 degC in dark for 4 weeks Oculimacula yallundae 15.0 ug.mL-1
Fungicidal activity against Oculimacula acuformis assessed as inhibition of mycelial growth in presence of 10 g glucose incubated at 19 degC in dark for 4 weeks Oculimacula acuformis 1.8 ug.mL-1
Selectivity index, ratio of EC50 for Oculimacula acuformis to EC50 for Oculimacula yallundae by germ tube elongation inhibition assay None 0.15
Fungicidal activity against Oculimacula yallundae assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula yallundae 0.4 ug.mL-1
Fungicidal activity against Oculimacula acuformis assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula acuformis 0.06 ug.mL-1
Fungitoxicity against highly fenhexamid resistant Monilinia laxa MF-2 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.18 ug.mL-1
Fungitoxicity against highly fenhexamid resistant Monilinia laxa MF-3 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.11 ug.mL-1
Fungitoxicity against moderately fenhexamid resistant Monilinia laxa MF-7 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.1 ug.mL-1
Fungitoxicity against highly fenhexamid resistant Monilinia laxa MF-5 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.15 ug.mL-1
Fungitoxicity against moderately fenhexamid resistant Monilinia laxa MF-4 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.12 ug.mL-1
Fungitoxicity against moderately fenhexamid resistant Monilinia laxa MF-22 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.5 ug.mL-1
Fungitoxicity against moderately fenhexamid resistant Monilinia laxa MF-8 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.3 ug.mL-1
Fungitoxicity against moderately fenhexamid resistant Monilinia laxa MF-6 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 1.0 ug.mL-1
Fungitoxicity against moderately fenhexamid resistant Monilinia laxa MF-1 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 1.0 ug.mL-1
Fungitoxicity against wild type Monilinia laxa K2 assessed as reduction in mycelial growth measured at 25 degC after 4 days Monilinia laxa 0.14 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL372700
PubChem 93365
SureChEMBL SCHEMBL22362