(E)-Flavokawain A - analytical standard, ≥98% , CAS No.37951-13-6

CAS: 37951-13-6 Cat. No.: F770640 Molecular Weight: 314.33

GRADE & PURITY Analytical standard, ≥98%

Synonyms

(E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one | 2′-Hydroxy 4,4′,6′-trimethoxychalcone | 4-Methoxyflavokawain B | Flavokavin

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

(E)-Flavokawain A, a chalcone extracted from Kava, has anticarcinogenic effect. (E)-Flavokawain A induces apoptosis in bladder cancer cells by involvement of bax protein-dependent and mitochondria-dependent apoptotic pathway and suppresses tumor growth in mice.

Specifications

Synonyms

(E)-1-(2-Hydroxy-4, 6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one | 2′-Hydroxy 4, 4′, 6′-trimethoxychalcone | 4-Methoxyflavokawain B | Flavokavin

Specifications & Purity

analytical standard, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: O(C)c1c(c(cc(c1)OC)O)C(=O)\C=C\c2ccc(cc2)OC
• IUPAC Name: (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• InChIKey: CGIBCVBDFUTMPT-RMKNXTFCSA-N
• INCHI: 1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+
• Isomeric SMILES: COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O
• Molecular Weight: 314.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Dimethoxybenzenes Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Styrenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Acryloyl compounds Enones Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Methoxybenzene - Anisole - Benzoyl - Aryl ketone - Phenoxy compound - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 314.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 314.115 Da
• Monoisotopic Mass: 314.115 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 400.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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