2,2',4'-Trihydroxychalcone , CAS No.26962-50-5

CAS: 26962-50-5 Cat. No.: T668954 Summenformel: C₁₅H₁₂O₄ Molekulargewicht: 256.25 EG-Nummer: 804-946-2

Synonyms

2,2',4'-Trihydroxychalcone | (E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one | 1-(2,4-Dihydroxyphenyl)-3-(2-hydroxyphenyl)-2-propen-1-one | 2',4',2-Trihydroxychalcone | 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)- | NSC63679

Storage

Room temperature

Spezifikationen

Synonyme

2,2',4'-Trihydroxychalcone | (E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one | 1-(2,4-Dihydroxyphenyl)-3-(2-hydroxyphenyl)-2-propen-1-one | 2',4',2-Trihydroxychalcone | 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)- | NSC63679

Storage

Room temperature

Produkteigenschaften

ALogP

3.2

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O

IUPAC Name

(E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

InChIKey

MACMAADVRVVHBD-VMPITWQZSA-N

INCHI

1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+

Isomere SMILES

C1=CC=C(C(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O

Molekulargewicht

256.25

Reaxy-Rn

1884471

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884471&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Hydroxycinnamic acids and derivatives Styrenes Resorcinols 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: 2'-hydroxychalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Benzoyl - Resorcinol - Styrene - Aryl ketone - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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: 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

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CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (1 Activities)

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XDH Tclin Xanthine dehydrogenase (1038 Activities)

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AKR1B1 Tclin Aldose reductase (1404 Activities)

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CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

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HT-1080 (3966 Activities)

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PANC-1 (6144 Activities)

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A549 (127892 Activities)

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pol Human immunodeficiency virus type 1 integrase (9041 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 256.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 256.074 Da
• Monoisotopic Mass: 256.074 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• 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