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

CAS: 51-77-4 Cat. No.: G424440 分子式: C₂₇H₄₄O₂ 分子量: 400.65

グレード＆純度 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

概要

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

仕様

同義語

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

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

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

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

パブケム・シド

528770708

カノニカル・スマイル

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+

異性体SMILES

CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C

分子量

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
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters
        • Level5 Wax esters
          • Level6 Wax monoesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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