15(R)-15-methyl-PGD2

Ligand id: 1902

Name: 15(R)-15-methyl-PGD2

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 94.83
Molecular weight 366.24
XLogP 3.01
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
Synonyms
15R-15-methyl PGD2
Database Links
CAS Registry No. 210978-26-0 (source: Scifinder)
PubChem CID 5283097
Search Google for chemical match using the InChIKey CTXLUMAOXBULOZ-BKVRKCTKSA-N
Search Google for chemicals with the same backbone CTXLUMAOXBULOZ
Search UniChem for chemical match using the InChIKey CTXLUMAOXBULOZ-BKVRKCTKSA-N
Search UniChem for chemicals with the same backbone CTXLUMAOXBULOZ
Comments
There is some ambiguity in the literature and in other databases as to the exact stereochemistry of this compound. Our structure matches that of the PubChem entry with the highest number of same-structure matches (linked to above), but activity data is spread over several entries. ChEMBL does not include an exact match for our structure, but includes stereoisomers CHEMBL180344, CHEMBL355602 and CHEMBL2096774.