UNII S04CWW41HM
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 AMSPWOYQQAWRRM-UHFFFAOYSA-N
Smiles COc1cc(C)c(C(=O)c2c(C)c(Br)ccc2OC)c(OC)c1OC
InChI
InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21BrO5
Molecular Weight 409.27
AlogP 4.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 53.99
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by mycelial growth inhibition assay Oculimacula yallundae 1.1
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 to EC50 for wild type Oculimacula yallundae TriS by mycelial growth inhibition assay Oculimacula yallundae 1.0
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 0.1
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 0.8 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 0.08 ug.mL-1
Selectivity index, ratio of EC50 for Oculimacula acuformis to EC50 for Oculimacula yallundae by germ tube elongation inhibition assay None 1.0
Fungicidal activity against Oculimacula yallundae assessed as inhibition of germ tube elongation incubated at 19 degC in dark for 48 hr Oculimacula yallundae 25.0 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 25.0 ug.mL-1
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for wild type Oculimacula yallundae TriS by mycelial growth inhibition assay Oculimacula yallundae 1.3
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR2 to EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae TriR1 by mycelial growth inhibition assay Oculimacula yallundae 1.3
Resistance index, ratio of EC50 for sterol 14alpha-demethylation inhibitor-resistant Oculimacula yallundae MDR to EC50 for wild type Oculimacula yallundae TriS by mycelial growth inhibition assay Oculimacula yallundae 1.1

Cross References

Resources Reference
ChEMBL CHEMBL2288405
FDA SRS S04CWW41HM
PubChem 6451057
SureChEMBL SCHEMBL20788
ZINC ZINC33985665