ARACHIDONIC ACID

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Synonyms
Molecule Category Free-form
UNII 27YG812J1I
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 YZXBAPSDXZZRGB-DOFZRALJSA-N
Smiles CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O
InChI
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32O2
Molecular Weight 304.47
AlogP 6.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
- 1200-1200 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
- 3100 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
- 1600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1200-3100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL15594
FDA SRS 27YG812J1I
PDB ACD
PubChem 444899
SureChEMBL SCHEMBL16162
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