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MB-28767 , CAS No.80558-61-8, Agonist of EP 1 receptor;Agonist of EP 2 receptor;Agonist of EP 3 receptor;Agonist of EP 4 receptor;Agonist of FP receptor;Agonist of TP receptor
Basic Description
Synonyms
11-Deoxy-16-phenoxy-17,18,19,20-tetranorprostaglandin E1 | 11-Deoxy-16-phenoxy-17,18,19,20-tetranor-PGE1 | UNII-70K4BF31QF | 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]heptanoic acid | Dpt-prostaglandin E1 | M&B 28,767 | MB 287
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of EP 1 receptor;Agonist of EP 2 receptor;Agonist of EP 3 receptor;Agonist of EP 4 receptor;Agonist of FP receptor;Agonist of TP receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Eicosanoids
Intermediate Tree Nodes
Not available
Direct Parent
Prostaglandins and related compounds
Alternative Parents
Long-chain fatty acids Phenoxy compounds Phenol ethers Hydroxy fatty acids Alkyl aryl ethers Secondary alcohols Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Prostaglandin skeleton - Long-chain fatty acid - Phenoxy compound - Phenol ether - Alkyl aryl ether - Hydroxy fatty acid - Monocyclic benzene moiety - Benzenoid - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Names and Identifiers
IUPAC Name
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
INCHI
InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1
InChIKey
NZGFSDWJUZOAAX-KAVAACISSA-N
Smiles
OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@H](COc2ccccc2)O)CCC1=O
Isomeric SMILES
C1CC(=O)[C@@H]([C@H]1/C=C/[C@H](COC2=CC=CC=C2)O)CCCCCCC(=O)O
PubChem CID
5311223
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
374.500 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
12
Exact Mass
374.209 Da
Monoisotopic Mass
374.209 Da
Topological Polar Surface Area
83.800 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
481.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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