Naringenin triacetate - ≥99% , CAS No.3682-04-0

CAS: 3682-04-0 Cat. No.: N650633 Molecular Weight: 398.36 PubChem CID: 14354984

GRADE & PURITY ≥99%

Synonyms

[4-(5,7-diacetyloxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate | DTXSID50559290 | HQZXCNZZVRAEPO-UHFFFAOYSA-N | AKOS022184613 | 2-[4-(Acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5,7-diyl diacetate | 4',5,7-Triacetoxyflavanone | Naringenin triac

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Naringenin triacetate is a flavonoid isolated from plant, exhibits a good binding affinity with multiple crystal structures of first bromodomain BRD4 (BRD4 BD1).

Form:Solid

Specifications

Synonyms

[4-(5, 7-diacetyloxy-4-oxo-2, 3-dihydrochromen-2-yl)phenyl] acetate | DTXSID50559290 | HQZXCNZZVRAEPO-UHFFFAOYSA-N | AKOS022184613 | 2-[4-(Acetyloxy)phenyl]-4-oxo-3, 4-dihydro-2H-1-benzopyran-5, 7-diyl diacetate | 4', 5, 7-Triacetoxyflavanone | Naringenin triac

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Naringenin triacetate is a flavonoid isolated from plant, exhibits a good binding affinity with multiple crystal structures of first bromodomain BRD4 (BRD4 BD1).

Storage

Protected from light, 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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C
• IUPAC Name: [4-(5,7-diacetyloxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
• InChIKey: HQZXCNZZVRAEPO-UHFFFAOYSA-N
• INCHI: 1S/C21H18O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-9,18H,10H2,1-3H3
• Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C
• Alternate CAS: 73111-01-0
• PubChem CID: 14354984
• Molecular Weight: 398.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavanones
• Alternative Parents: Chromones Phenol esters Tricarboxylic acids and derivatives Phenoxy compounds Aryl alkyl ketones Alkyl aryl ethers Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Phenol ester - Tricarboxylic acid or derivatives - Phenoxy compound - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Ketone - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavanones. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.
• 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: DMSO : 100 mg/mL (251.03 mM; Need ultrasonic)
• Molecular Weight: 398.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 398.1 Da
• Monoisotopic Mass: 398.1 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 651.000
• 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