Humantenmine - Moligand™,≥98% , CAS No.82354-38-9

CAS: 82354-38-9 Cat. No.: G664334 Formule: C₁₉H₂₂N₂O₃ Poids moléculaire: 326.39

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

(3S,3'R,3a'S,6'R,8a'S)-2'-Ethyl-1-methoxy-3a',4',8',8a'-tetrahydro-3'H,6'H-spiro[indoline-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2-one | Gelsenicine

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Vue d’ensemble

Humantenmine, a newalkaloid isolated from Gelsemium elegan Banth in China, has the potential for pain and rheumatic arthritis treatment.

Spécifications

Synonymes

(3S,3'R,3a'S,6'R,8a'S)-2'-Ethyl-1-methoxy-3a',4',8',8a'-tetrahydro-3'H,6'H-spiro[indoline-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2-one | Gelsenicine

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC

IUPAC Name

(1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one

InChIKey

BIGABVPVCRHEES-NWPJSNQLSA-N

INCHI

1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1

Isomères SMILES

CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC

CAS alternatif

82354-38-9

Termes d'entrée MeSH

humantenmine

Poids moléculaire

326.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Oxepanes Oxanes Benzenoids Pyrrolines Ketimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Oxepane - Oxane - Benzenoid - Pyrroline - Ketimine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Imine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: Not available

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

Cibles associées (humaines)

A-431 (6446 Activities)

Explore this target

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

Cibles associées (non humaines)

P388 (20296 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: light sensitive
• Poids moléculaire: 326.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 326.163 Da
• Monoisotopic Mass: 326.163 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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