Praeruptorin E - ≥98% , CAS No.78478-28-1

CAS: 78478-28-1 Cat. No.: P414344 Molecular Weight: 428.47 PubChem CID: 6440581

GRADE & PURITY ≥98%

Synonyms

E87094 | 2-Butenoic acid, 2-methyl-,(9S,10S)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)- | AKOS015897122 | AC-34017 | MS-27583 | [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-di

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Praeruptorin E Praeruptorin E, isolated from Peucedanum praeruptorum Dunn., is a cardiotonic agent with selective cardiac calcium channel agonistic effect.

Specifications

Synonyms

E87094 | 2-Butenoic acid, 2-methyl-, (9S, 10S)-9, 10-dihydro-8, 8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H, 8H-benzo[1, 2-b:3, 4-b']dipyran-9-yl ester, (2Z)- | AKOS015897122 | AC-34017 | MS-27583 | [(9S, 10S)-8, 8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9, 10-di

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Praeruptorin E, isolated from Peucedanum praeruptorum Dunn., is a cardiotonic agent with selective cardiac calcium channel agonistic effect.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 4.877
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504764190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764190
• Canonical Smiles: CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
• IUPAC Name: [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
• InChIKey: UFUVJROSOIXJGR-WLISBCLRSA-N
• INCHI: 1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
• PubChem CID: 6440581
• Molecular Weight: 428.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: Pyranochromenes 2,2-dimethyl-1-benzopyrans Pyranones and derivatives Fatty acid esters Alkyl aryl ethers Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Fatty acid ester - Pyranone - Dicarboxylic acid or derivatives - Pyran - Fatty acyl - Benzenoid - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• 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

• Solubility: Solubility (25°C) In vitro DMSO: 34.6 mg/mL (80.75 mM)
• DMSO(mg / mL) Max Solubility: 34.6
• DMSO(mM) Max Solubility: 80.7515174983871
• Molecular Weight: 428.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 428.184 Da
• Monoisotopic Mass: 428.184 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 779.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1