METHYL HAEMATOMMATE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
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 PXFMUVDLJWXOQM-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)cc(O)c(C=O)c1O
InChI
InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O5
Molecular Weight 210.18
AlogP 1.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 44.21-89.16
Fusarium udum
- - - - 46.46-67.33
Pythium aphanidermatum
- - - - 24.43-69.26
Pythium debaryanum
- - - - 34-71.33
Rhizoctonia bataticola
- - - - 53.13-78.2
Rhizoctonia solani
- - - - 50.63-81.7

Cross References

Resources Reference
ChEMBL CHEMBL470649
PubChem 591773
CONTENTS