Gefarnate - 10mM in DMSO , CAS No.51-77-4

CAS: 51-77-4 Cat. No.: G424440 Molecular Weight: 400.65

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS015966756 | gefarnate | UNII-1ISE2Y6ULA | [(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate | 111GE003 | DTXCID7028562 | Gefarnyl | Gefarnato | GEFARNATE [INN] | 4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Gefarnate (Geranyl farnesylacetate) is a synthetic compound used for the treatment of gastric ulcers.

Specifications

Synonyms

AKOS015966756 | gefarnate | UNII-1ISE2Y6ULA | [(2E)-3, 7-dimethylocta-2, 6-dienyl] (4E, 8E)-5, 9, 13-trimethyltetradeca-4, 8, 12-trienoate | 111GE003 | DTXCID7028562 | Gefarnyl | Gefarnato | GEFARNATE [INN] | 4, 8, 12-Tetradecatrienoic acid, 5, 9, 13-trimethyl-, (2E

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Gefarnate is an anti-ulcer drug that stimulates gastric mucin secretion. Also gefarnate increase secretion of mucin-like glycoprotein in rabbit conjunctival tissue. It appears to be effective in animal dry-eye models. It is approved in Japan, where it is

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C
• IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
• InChIKey: ZPACYDRSPFRDHO-ROBAGEODSA-N
• INCHI: 1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
• Isomeric SMILES: CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C
• Molecular Weight: 400.65
• Reaxy-Rn: 2509088
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2509088&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters
        • Level5 Wax esters
          • Level6 Wax monoesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Wax esters
• Direct Parent: Wax monoesters
• Alternative Parents: Sesquiterpenoids Fatty alcohol esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Wax monoester skeleton - Farsesane sesquiterpenoid - Sesquiterpenoid - Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 400.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 400.334 Da
• Monoisotopic Mass: 400.334 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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