Ethylhydrocupreine - ≥98% , CAS No.522-60-1

CAS: 522-60-1 Cat. No.: E337779 Molecular Weight: 340.46 EC Number: 208-333-5

GRADE & PURITY ≥98%

Synonyms

TCMDC-125547 | (S)-(6-Ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol | (8alpha,9R)-6'-ethoxy-10,11-dihydrocinchonan-9-ol | 4W030VS2OG | (R)-(6-ethoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol | Ethylhy

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application:

Ethylhydrocupreine is an antibiotic tested against isolates of Streptococcus mitis resulting in an 100% resistance. Also, ethylhydrocupreine susceptibility test is a key method for differentiating Streptococcus pneumoniae from other α-hemolytic streptococci.

Specifications

Synonyms

TCMDC-125547 | (S)-(6-Ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol | (8alpha, 9R)-6'-ethoxy-10, 11-dihydrocinchonan-9-ol | 4W030VS2OG | (R)-(6-ethoxyquinolin-4-yl)-[(2S, 4S, 5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol | Ethylhy

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755908
• Canonical Smiles: CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OCC)O
• IUPAC Name: (R)-(6-ethoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
• InChIKey: SUWZHLCNFQWNPE-LATRNWQMSA-N
• INCHI: 1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1
• Isomeric SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O
• Molecular Weight: 340.46
• Reaxy-Rn: 8397363
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8397363&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Cinchona alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: 4-quinolinemethanols Quinuclidines Aralkylamines Alkyl aryl ethers Pyridines and derivatives Piperidines Benzenoids Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Quinuclidine - Alkyl aryl ether - Aralkylamine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Ether - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Amine - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
• External Descriptors: aromatic ether - cinchona alkaloid

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)

SLC2A1 Tchem Glucose transporter (14755 Activities)

Discover Target: SLC2A1

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

Huh-7 (12904 Activities)

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HepG2 (196354 Activities)

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Associated Targets(non-human)

Streptococcus pneumoniae (31063 Activities)

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Plasmodium falciparum (966862 Activities)

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ht1 Hexose transporter 1 (14071 Activities)

Discover Target: ht1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 340.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 340.215 Da
• Monoisotopic Mass: 340.215 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 446.000
• 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