16,16-Dimethylprostaglandin E₂ - Moligand™, methyl acetate solution , CAS No.39746-25-3

CAS: 39746-25-3 Cat. No.: D476235 Molecular Weight: 380.52 EC Number: 630-974-8

GRADE & PURITY Moligand™, methyl acetate solution

Synonyms

PD021128 | BML1-G03 | DTXSID201025748 | SR-01000946434-1 | CHEBI:141046 | HMS1361E07 | LMFA03010065 | AT35121 | 16,16-dimethyl prostaglandin E2 | 16,16-Dimethylrostaglandin E2 | BD177551 | Q27070785 | Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-16,16-dim

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Preparation instructions

Agitation or brief ultrasonication may be necessary for restoration of solutions which have been precipitated due to freezing. The methyl acetate can be removed using N2or vacuum. Stock solutions of 1-5 mg/ml in absolute alcohol may be prepared and diluted with isotonic saline.

Specifications

Synonyms

PD021128 | BML1-G03 | DTXSID201025748 | SR-01000946434-1 | CHEBI:141046 | HMS1361E07 | LMFA03010065 | AT35121 | 16, 16-dimethyl prostaglandin E2 | 16, 16-Dimethylrostaglandin E2 | BD177551 | Q27070785 | Prosta-5, 13-dien-1-oic acid, 11, 15-dihydroxy-16, 16-dim

Specifications & Purity

Moligand™, methyl acetate solution

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

MODULATOR

Names and Identifiers

• Canonical Smiles: CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
• IUPAC Name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
• InChIKey: QAOBBBBDJSWHMU-WMBBNPMCSA-N
• INCHI: 1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1
• Isomeric SMILES: CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
• Molecular Weight: 380.52
• Reaxy-Rn: 30981592
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30981592&ln=

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 Branched 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 - Branched fatty acid - Hydroxy fatty acid - Cyclopentanol - Fatty acid - Unsaturated fatty acid - Cyclic alcohol - Ketone - Secondary alcohol - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - 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)

PTGER2 Tclin Prostaglandin E2 receptor EP2 subtype (1 Activities)

Discover Target: PTGER2

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

PTGER4 Tclin Prostaglandin E2 receptor EP4 subtype (1 Activities)

Discover Target: PTGER4

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

PTGER3 Tclin Prostaglandin E2 receptor EP3 subtype (1 Activities)

Discover Target: PTGER3

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Canis familiaris (36305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 380.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 380.256 Da
• Monoisotopic Mass: 380.256 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 535.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1