Trigonelline - Moligand™,≥98% , CAS No.535-83-1

CAS: 535-83-1 Cat. No.: T345622 Fórmula: C₇H₇NO₂ Peso molecular: 137.14 Número CE: 208-620-5 PubChem CID: 5570

GRAU & PUREZA Moligand™, ≥98%

Synonyms

1-Methylpyridinio-3-carboxylate | AS-17722 | N-Methylnicotinate | N-methyl-nicotinate | TRIGONELLINE (CONSTITUENT OF FENUGREEK SEED) [DSC] | Caffearin | HY-N0414 | 3-Carboxy-1-methylpyridinium hydroxide inner salt | 3-carboxy-1-methyl-Pyridinium hydroxide

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Visão geral

Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis.

Especificações

Sinónimos

1-Methylpyridinio-3-carboxylate | AS-17722 | N-Methylnicotinate | N-methyl-nicotinate | TRIGONELLINE (CONSTITUENT OF FENUGREEK SEED) [DSC] | Caffearin | HY-N0414 | 3-Carboxy-1-methylpyridinium hydroxide inner salt | 3-carboxy-1-methyl-Pyridinium hydroxide

Especificações e pureza

Moligand™, ≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488179910

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179910

Sorrisos canónicos

C[N+]1=CC=CC(=C1)C(=O)[O-]

IUPAC Name

1-methylpyridin-1-ium-3-carboxylate

InChIKey

WWNNZCOKKKDOPX-UHFFFAOYSA-N

INCHI

1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

SMILES isoméricas

C[N+]1=CC=CC(=C1)C(=O)[O-]

PubChem CID

5570

Peso molecular

137.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Pyridinecarboxylic acids N-methylpyridinium compounds Pyridinium derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Alkaloid or derivatives - Pyridine carboxylic acid or derivatives - N-methylpyridinium - Pyridinium - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• External Descriptors: a small molecule

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

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

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SK-N-SH (1499 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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Alvos associados (não humanos)

ampC Beta-lactamase AmpC (62480 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mus musculus (284745 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light sensitive
• Ponto de fusão (°C): 214-220° C
• Peso molecular: 137.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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