15-deoxy-Δ-12,14-prostaglandin J2   

GtoPdb Ligand ID: 2692

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 54.37
Molecular weight 316.2
XLogP 5.34
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CC=C1C(CC=CCCCC(=O)O)C=CC1=O
Isomeric SMILES CCCCC/C=C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)C=CC1=O
InChI InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1
InChI Key VHRUMKCAEVRUBK-GODQJPCRSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic acid
Database Links
BindingDB Ligand 50270612
CAS Registry No. 87893-55-8 (source: Scifinder)
ChEMBL Ligand CHEMBL482477
GtoPdb PubChem SID 135651375
PubChem CID 5311211
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