6-METHOXYCAMALEXIN

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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 FGXYYCWDPYDAOS-UHFFFAOYSA-N
Smiles COc1ccc2c(c[nH]c2c1)c3nccs3
InChI
InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N2OS
Molecular Weight 230.29
AlogP 2.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 66.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Inhibition of Leptosphaeria maculans brassinin oxidase activity at 0.30 mM relative to control Leptosphaeria maculans 63.0 %
Antifungal activity against Leptosphaeria maculans assessed as inhibition of mycelial growth at 0.50 mM relative to control Leptosphaeria maculans 100.0 %
Antifungal activity against Leptosphaeria maculans assessed as inhibition of mycelial growth at 0.20 mM relative to control Leptosphaeria maculans 78.0 %
Antifungal activity against Leptosphaeria maculans assessed as inhibition of mycelial growth at 0.10 mM relative to control Leptosphaeria maculans 17.0 %
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative protein at 0.50 mM relative to control Leptosphaeria maculans 0.11
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative protein at 0.20 mM relative to control Leptosphaeria maculans 0.16
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative protein at 0.10 mM relative to control Leptosphaeria maculans 0.27
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative specific activity at 0.50 mM relative to control Leptosphaeria maculans 4.0
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative specific activity at 0.20 mM relative to control Leptosphaeria maculans 3.7
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative specific activity at 0.10 mM relative to control Leptosphaeria maculans 2.3
Inhibition of Leptosphaeria maculans brassinin oxidase activity at 0.10 mM relative to control Leptosphaeria maculans 41.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2251538
SureChEMBL SCHEMBL12993653
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