Broussochalcone A , CAS No.99217-68-2

CAS: 99217-68-2 Cat. No.: B985157 Fórmula: C₂₀H₂₀O₅ Peso molecular: 340.400

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Specifications

Condições de armazenamento de armazenamento

Store at -20°C

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Ice chest + Ice pads

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Tipo de ação

INHIBITOR

Nomes e identificadores

• Sorrisos canónicos: CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C
• IUPAC Name: (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
• InChIKey: FEALTYYKRMRXTG-QPJJXVBHSA-N
• INCHI: 1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+
• Peso molecular: 340.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-prenylated chalcones
• Alternative Parents: 2'-Hydroxychalcones Cinnamylphenols Hydroxycinnamic acids and derivatives Styrenes Resorcinols Catechols Benzoyl derivatives Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-prenylated chalcone - 2'-hydroxychalcone - Cinnamylphenol - Cinnamic acid or derivatives - Hydroxycinnamic acid or derivatives - Benzoyl - Catechol - Aryl ketone - Styrene - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Vinylogous acid - Enone - Alpha,beta-unsaturated ketone - Ketone - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.
• External Descriptors: Chalcones and dihydrochalcones

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

Propriedades químicas e físicas

• Peso molecular: 340.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 340.131 Da
• Monoisotopic Mass: 340.131 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 508.000
• 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