Docebenone - Moligand™,≥98% , CAS No.80809-81-0

CAS: 80809-81-0 Cat. No.: D649164 分子式: C₂₁H₂₆O₃ 分子量: 326.43 EC番号: 635-956-3 PubChem CID: 1967

GRADE & PURITY Moligand™, ≥98%

Synonyms

DOCEBENONE [MART.] | NCGC00015053-08 | Bio2_000473 | NCGC00015053-06 | NCGC00024221-06 | NCGC00015053-02 | 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone | AA 861 | DOCEBENONE [USAN] | NCGC00015053-10 | NCGC00015053-01 | NCGC00024221-04

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.

Specifications

同義語

DOCEBENONE [MART.] | NCGC00015053-08 | Bio2_000473 | NCGC00015053-06 | NCGC00024221-06 | NCGC00015053-02 | 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone | AA 861 | DOCEBENONE [USAN] | NCGC00015053-10 | NCGC00015053-01 | NCGC00024221-04

仕様と純度

Moligand™,≥98%

生化学的・生理学的メカニズム

Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
• IUPAC Name: 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
• INCHI: 1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
• 異性体SMILES: CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
• 代替CAS番号: 80809-81-0
• PubChem CID: 1967
• MeSH用語: 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone;AA 861;AA-861;AA861
• 分子量: 326.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty alcohols
• Alternative Parents: P-benzoquinones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Long chain fatty alcohol - Quinone - P-benzoquinone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
• External Descriptors: primary alcohol - acetylenic compound - benzoquinones

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

化学的性質と物理的性質

• 溶解度: DMSO : 250 mg/mL (765.86 mM; Need ultrasonic)
• 感度: Moisture sensitive
• 分子量: 326.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 326.188 Da
• Monoisotopic Mass: 326.188 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 692.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1