15-deoxy-Δ12,14-PGD2   

GtoPdb Ligand ID: 1904

Synonyms: 15-deoxy-Δ12,14-prostaglandin D2 | 15d-Δ12,14-PGD2
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 74.6
Molecular weight 334.21
XLogP 4.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CC=C1C(=O)CC(C1CC=CCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C/C=C\1/C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1
InChI Key QUGBPWLPAUHDTI-PLGLXCLHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
Synonyms
15-deoxy-Δ12,14-prostaglandin D2 | 15d-Δ12,14-PGD2
Database Links
ChEMBL Ligand CHEMBL164599
GtoPdb PubChem SID 135651376
PubChem CID 5283052
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