ORSELLINIC ACID, ETHYL ESTER

/static/temp/default.svg Search structure
UNII 3035H4GP23
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 UQSRXQMIXSZGLA-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)cc(O)cc1O
InChI
InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.2
AlogP 2.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 66.76
Molecular species NEUTRAL
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 72.51 ug ml-1
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium debaryanum 28.33 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium debaryanum 61.23 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium debaryanum 91.36 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition by poisoned food technique Pythium aphanidermatum 86.92 ug ml-1
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium aphanidermatum 18.5 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium aphanidermatum 50.36 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium aphanidermatum 83.3 %
Antifungal activity against Fusarium udum assessed as growth inhibition by poisoned food technique Fusarium udum 98.2 ug ml-1
Antifungal activity against Fusarium udum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Fusarium udum 17.33 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 125 ug/ml by poisoned food technique Fusarium udum 32.46 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 250 ug/ml by poisoned food technique Fusarium udum 79.43 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition by poisoned food technique Rhizoctonia bataticola 113.75 ug ml-1
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia bataticola 16.36 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia bataticola 28.0 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia bataticola 67.16 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition by poisoned food technique Rhizoctonia solani 58.33 ug ml-1
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia solani 44.36 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia solani 68.06 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia solani 90.36 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition by poisoned food technique Athelia rolfsii 82.69 ug ml-1
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Athelia rolfsii 28.3 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 125 ug/ml by poisoned food technique Athelia rolfsii 50.5 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 250 ug/ml by poisoned food technique Athelia rolfsii 78.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1601166
FDA SRS 3035H4GP23
PubChem 75653
SureChEMBL SCHEMBL1648471
ZINC ZINC00160491
CONTENTS