Quercetin 3,4'-dimethyl ether - Moligand™,≥98% , CAS No.33429-83-3

CAS: 33429-83-3 Cat. No.: Q709734 Molecular Weight: 330.3 PubChem CID: 5380905

GRADE & PURITY Moligand™, ≥98%

Synonyms

3,4′-Dimethylquercetin | 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Quercetin 3,4′-dimethyl ether (3,4′-Dimethylquercetin) is a dimethoxyflavone can be isolated from Combretum quadrangulare. Quercetin 3,4′-dimethyl ether overcomes TRAIL resistance by enhancing DR5 expression and has anti-tumor activity

Specifications

Synonyms

3, 4′-Dimethylquercetin | 5, 7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
• IUPAC Name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
• InChIKey: ZSPZNFOLWQEVQJ-UHFFFAOYSA-N
• INCHI: 1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
• PubChem CID: 5380905
• Molecular Weight: 330.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 4'-O-methylated flavonoids
• Alternative Parents: 3-O-methylated flavonoids 3'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones 3-methoxychromones Methoxyphenols Methoxybenzenes Anisoles Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - Hydroxyflavonoid - 3'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - 3-methoxychromone - Chromone - Methoxyphenol - Benzopyran - 1-benzopyran - Phenoxy compound - Methoxybenzene - Anisole - Phenol ether - Phenol - Pyranone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
• External Descriptors: Flavones and Flavonols

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)

AGS (1999 Activities)

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

Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)

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KB (17409 Activities)

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TNFRSF10B Tbio Tumor necrosis factor receptor superfamily member 10B (15 Activities)

Discover Target: TNFRSF10B

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

Associated Targets(non-human)

P388 (20296 Activities)

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TUBB2B Tubulin (2175 Activities)

Discover Target: TUBB2B

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 330.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 330.074 Da
• Monoisotopic Mass: 330.074 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 517.000
• 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