15-deoxy-Δ12,14-PGJ2   Click here for help

GtoPdb Ligand ID: 1877

Synonyms: 15d-Δ12,14-PGJ2 | 15deoxy-delta-12,14-PGJ2 | LS-125843
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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-WKELIDJCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic acid
Synonyms Click here for help
15d-Δ12,14-PGJ2 | 15deoxy-delta-12,14-PGJ2 | LS-125843
Database Links Click here for help
ChEMBL Ligand CHEMBL520218
GtoPdb PubChem SID 53801020
PubChem CID 5283035
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