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

CAS: 80809-81-0 Cat. No.: D649164 Molecular Weight: 326.43 EC Number: 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

Overview

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

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
• Alternate CAS: 80809-81-0
• PubChem CID: 1967
• MeSH Entry Terms: 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone;AA 861;AA-861;AA861
• Molecular Weight: 326.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (765.86 mM; Need ultrasonic)
• Sensitivity: Moisture sensitive
• Molecular Weight: 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