(2E)-4-OXOHEXADEC-2-ENOIC 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 YVMXUQKPIIUPBK-IERUDJENSA-M
Smiles [Na+].CCCCCCCCCCCCC(=O)\C=C\C(=O)[O-]
InChI
InChI=1S/C16H28O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19;/h13-14H,2-12H2,1H3,(H,18,19);/q;+1/p-1/b14-13+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H27NaO3
Molecular Weight 290.37
AlogP 5.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 54.37
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phytophthora infestans
- - - - 80-95

Cross References

Resources Reference
ChEMBL CHEMBL2230196
SureChEMBL SCHEMBL2705509
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