Calythropsin , CAS No.152340-67-5

CAS: 152340-67-5 Cat. No.: C1287186 Fórmula: C₁₆H₁₄O₅ Peso molecular: 286.28

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Nomes e identificadores

• Sorrisos canónicos: COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O
• IUPAC Name: (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• InChIKey: IULVGTQOZKYHCS-QHHAFSJGSA-N
• INCHI: 1S/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+
• Peso molecular: 286.28

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: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Hydroxycinnamic acids and derivatives Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Catechols Styrenes Methoxybenzenes Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Methoxyphenol - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Catechol - Benzoyl - Anisole - Methoxybenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: 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: 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: 286.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 286.084 Da
• Monoisotopic Mass: 286.084 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 381.000
• 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