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

CAS: 535-83-1 Cat. No.: T345622 Formule: C₇H₇NO₂ Poids moléculaire: 137.14 Numéro CE: 208-620-5 PubChem CID: 5570

GRADE & PURITY 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

A conserver à 2-8°C, à l'abri de la lumière

Shipped In

Glace humide

Vue d’ensemble

La trigonelline est un alcaloïde à l'activité antidiabétique potentielle qui peut être isolé à partir de Trigonella foenum-graecum L ou Leonurus artemisia. La trigonelline est un puissant inhibiteur de Nrf2 qui bloque l'activité du protéasome dépendant de Nrf2, augmentant ainsi l'apoptose dans les cellules cancéreuses du pancréas. La trigonelline a également une activité anti-HSV-1, antibactérienne et antifongique et induit la ferroptose.

Specifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

A conserver à 2-8°C, à l'abri de la lumière

Expédié en

Glace humide

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488179910

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

PubChem CID

5570

Poids moléculaire

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
• Description: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive
• Point de fusion (°C): 214-220° C
• Poids moléculaire: 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