(+/-)-ISOUSNIC ACID

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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 GRIDHCOCFJSWSY-UHFFFAOYSA-N
Smiles CC(=O)C1=C(O)C=C2Oc3c(C)c(O)c(C(=O)C)c(O)c3C2(C)C1=O
InChI
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)15(23)13-16(6)25-10-5-9(21)11(7(2)19)17(24)18(10,13)4/h5,21-23H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O7
Molecular Weight 344.32
AlogP 1.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 121.13
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 32.8-84
Fusarium udum
- - - - 33.4-81
Pythium aphanidermatum
- - - - 46.1-75.4
Pythium debaryanum
- - - - 35.13-72.1
Rhizoctonia bataticola
- - - - 29.3-87.17
Rhizoctonia solani
- - - - 35.2-86.37

Cross References

Resources Reference
ChEMBL CHEMBL2227776
PubChem 621371
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