12R-HETE   Click here for help

GtoPdb Ligand ID: 3405

Synonyms: 12r-HETE
Compound class: Metabolite
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 57.53
Molecular weight 320.24
XLogP 6.22
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
InChI Key ZNHVWPKMFKADKW-ZYBDYUKJSA-N
Natural/Endogenous Targets
Target
BLT1 receptor
BLT2 receptor
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
BLT1 receptor Ligand is endogenous in the given species Hs Agonist Full agonist 7.5 pKi - 2
pKi 7.5 (Ki 3x10-8 M) [2]
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference