ORSELLINIC ACID, ETHYL ESTER

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Molecule Category Free-form
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

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 28.3-78
Fusarium udum
- - - - 17.33-79.43
Pythium aphanidermatum
- - - - 18.5-83.3
Pythium debaryanum
- - - - 28.33-91.36
Rhizoctonia bataticola
- - - - 16.36-67.16
Rhizoctonia solani
- - - - 44.36-90.36

Cross References

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