Anatabine - Moligand™,≥97% , CAS No.581-49-7

CAS: 581-49-7 Cat. No.: A693471 分子式: C₁₀H₁₂N₂ 分子量: 160.22

GRADE & PURITY Moligand™, ≥97%

Synonyms

(S)-Anatabine | (-)-Anatabine | (S)-(-)-Anatabine

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

(S)-(-)-Anatabine ((-)-Anatabine), an alkaloid present in tobacco, is an NRF2 activator that attenuates ovalbumin-induced asthma through oxidative stress and inflammation mitigation as well as up-regulation of Nrf2/HO-1 signaling in rats, and may be used in the study of autoimmune thyroiditis.

Specifications

同義語

(S)-Anatabine | (-)-Anatabine | (S)-(-)-Anatabine

仕様と純度

Moligand™,≥97%

保管条件

Store at 2-8°C

入荷

Wet ice

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™

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1C=CCNC1C2=CN=CC=C2
• IUPAC Name: 3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
• InChIKey: SOPPBXUYQGUQHE-JTQLQIEISA-N
• INCHI: 1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1
• 異性体SMILES: C1C=CCN[C@@H]1C2=CN=CC=C2
• 代替CAS番号: 581-49-7
• MeSH用語: anatabine
• 分子量: 160.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Hydropyridines Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Pyridine - Hydropyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: Pyridine alkaloids

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（人間）

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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: 160.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.1 Da
• Monoisotopic Mass: 160.1 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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