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

CAS: 82354-38-9 Cat. No.: G664334 Molecular Weight: 326.39

GRADE & PURITY 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

Overview

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

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC
• Alternate CAS: 82354-38-9
• MeSH Entry Terms: humantenmine
• Molecular Weight: 326.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

A-431 (6446 Activities)

Explore this target

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

Associated Targets(non-human)

P388 (20296 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 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