15-deoxy-δ12,14-Prostaglandin D2 - Moligand™, A solution in methyl acetate , Agonist of DP 2 receptor, CAS No.85235-11-6, Agonist of DP 2 receptor

CAS: 85235-11-6 Cat. No.: D355691 Molecular Weight: 334.45 PubChem CID: 5283052

GRADE & PURITY Moligand™, A solution in methyl acetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A synthetic analog of PGD|2|and a potential precursor to the PPARγ ligand 15-deoxy-Δ12,14-PGJ2.1 Exhibits cytotoxic effects on L1210 murine leukemia cells in vitro. 15-deoxy-Δ12,14-PGD|2|is 10-fold more potent than PGD|2|in this activity.2 However, it is a l

Specifications

Specifications & Purity

Moligand™, A solution in methyl acetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of DP 2 receptor

Names and Identifiers

• Canonical Smiles: CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O
• IUPAC Name: (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
• InChIKey: QUGBPWLPAUHDTI-PLGLXCLHSA-N
• 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
• Isomeric SMILES: CCCCC/C=C/C=C/1\[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O
• PubChem CID: 5283052
• Molecular Weight: 334.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Eicosanoids

• 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 Hydroxy fatty acids Unsaturated fatty acids Cyclopentanols Cyclic ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Prostaglandin skeleton - Long-chain fatty acid - Hydroxy fatty acid - Cyclopentanol - Fatty acid - Unsaturated fatty acid - Cyclic alcohol - Ketone - Cyclic ketone - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic 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: Prostaglandins

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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (1 Activities)

Discover Target: PTGDR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 57° C (Predicted)
• Molecular Weight: 334.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 334.214 Da
• Monoisotopic Mass: 334.214 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1