4',6,7-Trimethoxyisoflavone - Moligand™,≥97% , CAS No.798-61-8

CAS: 798-61-8 Cat. No.: T304661 Molecular Weight: 312.32 PubChem CID: 688655

GRADE & PURITY Moligand™, ≥97%

Synonyms

6,7,4'-trimethoxyisoflavone | FT-0710975 | STL434884 | T3410 | DTXSID60350937 | Afromosin 7-O-methyl ether | 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one | 6,7-Dimethoxy-3-(4-methoxyphenyl)chromone | 6,7-DIMETHOXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

4',6,7-Trimethoxyisoflavone is an isoflavone with antimicrobial activities against a wide range of bacteria and fungi. 4',6,7-Trimethoxyisoflavone also has antioxidant effects. 

Specifications

Synonyms

6, 7, 4'-trimethoxyisoflavone | FT-0710975 | STL434884 | T3410 | DTXSID60350937 | Afromosin 7-O-methyl ether | 6, 7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one | 6, 7-Dimethoxy-3-(4-methoxyphenyl)chromone | 6, 7-DIMETHOXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE |

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC
• IUPAC Name: 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
• InChIKey: YHXIOAVHEXKZCQ-UHFFFAOYSA-N
• INCHI: 1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC
• PubChem CID: 688655
• Molecular Weight: 312.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 7-O-methylated isoflavonoids
          • Level6 7-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 7-O-methylated isoflavonoids
• Direct Parent: 7-O-methylisoflavones
• Alternative Parents: 4'-O-methylisoflavones Isoflavones Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - 7-o-methylisoflavone - Isoflavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 177-181°C
• Molecular Weight: 312.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 312.1 Da
• Monoisotopic Mass: 312.1 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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