METHYL HAEMATOMMATE

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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 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
Assay Description Organism Bioactivity Reference
Antifungal activity against Pythium debaryanum assessed as growth inhibition by poisoned food technique Pythium debaryanum 88.2 ug ml-1
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium debaryanum 34.0 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium debaryanum 47.26 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium debaryanum 71.33 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition by poisoned food technique Pythium aphanidermatum 90.59 ug ml-1
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium aphanidermatum 24.43 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium aphanidermatum 46.36 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium aphanidermatum 69.26 %
Antifungal activity against Fusarium udum assessed as growth inhibition by poisoned food technique Fusarium udum 71.22 ug ml-1
Antifungal activity against Fusarium udum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Fusarium udum 46.46 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 125 ug/ml by poisoned food technique Fusarium udum 50.46 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 250 ug/ml by poisoned food technique Fusarium udum 67.33 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition by poisoned food technique Rhizoctonia bataticola 52.9 ug ml-1
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia bataticola 53.13 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia bataticola 61.43 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia bataticola 78.2 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition by poisoned food technique Rhizoctonia solani 50.52 ug ml-1
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia solani 50.63 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia solani 72.6 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia solani 81.7 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition by poisoned food technique Athelia rolfsii 60.33 ug ml-1
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Athelia rolfsii 44.21 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 125 ug/ml by poisoned food technique Athelia rolfsii 66.6 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 250 ug/ml by poisoned food technique Athelia rolfsii 89.16 %

Cross References

Resources Reference
ChEMBL CHEMBL470649
PubChem 591773
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