2-HYDROXY-4-METHOXY-3,6-DIMETHYLBENZOIC ACID

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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 BMRVNZZVDSVOQG-UHFFFAOYSA-N
Smiles COc1cc(C)c(C(=O)O)c(O)c1C
InChI
InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.2
AlogP 2.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Pythium debaryanum assessed as growth inhibition by poisoned food technique Pythium debaryanum 73.8 ug ml-1
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium debaryanum 33.0 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium debaryanum 61.4 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium debaryanum 83.83 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition by poisoned food technique Pythium aphanidermatum 71.11 ug ml-1
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium aphanidermatum 28.36 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium aphanidermatum 67.66 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium aphanidermatum 79.33 %
Antifungal activity against Fusarium udum assessed as growth inhibition by poisoned food technique Fusarium udum 106.13 ug ml-1
Antifungal activity against Fusarium udum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Fusarium udum 23.66 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 125 ug/ml by poisoned food technique Fusarium udum 46.46 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 250 ug/ml by poisoned food technique Fusarium udum 58.0 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition by poisoned food technique Rhizoctonia bataticola 74.48 ug ml-1
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia bataticola 39.4 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia bataticola 56.4 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia bataticola 68.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition by poisoned food technique Rhizoctonia solani 50.65 ug ml-1
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia solani 50.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia solani 70.6 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia solani 82.0 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition by poisoned food technique Athelia rolfsii 115.56 ug ml-1
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Athelia rolfsii 28.36 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 125 ug/ml by poisoned food technique Athelia rolfsii 44.3 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 250 ug/ml by poisoned food technique Athelia rolfsii 53.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227774
PubChem 3083580
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