Evodine - 10mM in DMSO , CAS No.6989-38-4

CAS: 6989-38-4 Cat. No.: E425587 Molecular Weight: 329.35

GRADE & PURITY 10mM in DMSO

Synonyms

3-​Buten-​2-​ol,1-​[(4,​8-​dimethoxyfuro[2,​3-​b]​quinolin-​7-​yl)​oxy]​-​3-​methyl-​,(-​)​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Evodine Evodine, a natural product extracted from Evodiae fructus (EF), is a biomarker for quality assessment of EF in the Chinese Pharmacopoeia. Evodine is a potent P-gp inhibitor.

Specifications

Synonyms

3-​Buten-​2-​ol, 1-​[(4, ​8-​dimethoxyfuro[2, ​3-​b]​quinolin-​7-​yl)​oxy]​-​3-​methyl-​, (-​)​-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Evodine, a natural product extracted from Evodiae fructus (EF), is a biomarker for quality assessment of EF in the Chinese Pharmacopoeia. Evodine is a potent P-gp inhibitor.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.022
• hba_count: 5
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CC(=C)C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O
• IUPAC Name: 1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbut-3-en-2-ol
• InChIKey: LNJTUUHDKCPQAA-UHFFFAOYSA-N
• INCHI: 1S/C18H19NO5/c1-10(2)13(20)9-24-14-6-5-11-15(17(14)22-4)19-18-12(7-8-23-18)16(11)21-3/h5-8,13,20H,1,9H2,2-4H3
• Isomeric SMILES: CC(=C)C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O
• Molecular Weight: 329.35
• Reaxy-Rn: 574679
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=574679&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Furanoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Furanoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanoquinolines
• Alternative Parents: Furopyridines Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Furans Secondary alcohols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanoquinoline - Furopyridine - Anisole - Alkyl aryl ether - Pyridine - Benzenoid - Furan - Heteroaromatic compound - Secondary alcohol - Oxacycle - Ether - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoquinolines. These are compounds containing a furan ring fused to a quinoline.
• 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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 66
• DMSO(mM) Max Solubility: 200.394716866555
• Water(mg / mL) Max Solubility: -1
• Molecular Weight: 329.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 329.126 Da
• Monoisotopic Mass: 329.126 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 445.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1