Tabernanthine , CAS No.83-94-3

CAS: 83-94-3 Cat. No.: T929341 PubChem CID: 6326116

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC

IUPAC Name

(1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

InChIKey

UCIDWKVIQZIKEK-CFDPKNGZSA-N

INCHI

1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

Isomères SMILES

CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC

CAS alternatif

83-94-3

PubChem CID

6326116

Termes d'entrée MeSH

tabernanthine;tabernanthine tartrate;tabernanthine, p-chlorophenoxyacetate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Ibogan-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Ibogan-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Ibogan-type alkaloids
• Alternative Parents: Pyrroloazepines 3-alkylindoles Anisoles Azepines Aralkylamines Alkyl aryl ethers Piperidines Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ibogan skeleton - Catharanthine skeleton - 3-alkylindole - Pyrroloazepine - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Azepine - Aralkylamine - Benzenoid - Piperidine - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Ether - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 310.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.205 Da
• Monoisotopic Mass: 310.205 Da
• Topological Polar Surface Area: 28.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 455.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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