LITSEACUBEBIC 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 DIGXYNABEMPJKO-YDFGWWAZSA-N
Smiles C\C(=C/C=C/C(C)(C)O)\C(=O)O
InChI
InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O3
Molecular Weight 170.21
AlogP 1.3
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria alternata
- - - - 57.8
Botryosphaeria berengeriana
- - - - 59.2
Colletotrichum gloeosporioides
- - - - 71.2
Fusarium oxysporum
- - - - 56.7
Pseudocercospora musae
- - - - 78.9
Sclerotinia sclerotiorum
- - - - 86.7
Thanatephorus cucumeris
- - - - 76.8

Cross References

Resources Reference
ChEMBL CHEMBL2271746
PubChem 76312534
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