(9S,10E,12Z)-9-HYDROXY-10,12-OCTADECADIENOIC ACID

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Molecule Category Free-form
UNII 42KE04U9BM
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 NPDSHTNEKLQQIJ-UINYOVNOSA-N
Smiles CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H32O3
Molecular Weight 296.44
AlogP 5.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phomopsis obscurans
- 10000 - - -
Plasmopara viticola
- 100000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1230670
FDA SRS 42KE04U9BM
PDB 9HO
PubChem 5312830
SureChEMBL SCHEMBL3188979
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