5,7-Dihydroxy-3-(4-hydroxyphenyl)chroman-4-one - ≥97% , CAS No.21554-71-2

CAS: 21554-71-2 Cat. No.: D350009 Molecular Weight: 272.25 EC Number: 112-295-4

GRADE & PURITY ≥97%

Synonyms

UNII-5G1514R22R | FT-0696047 | SCHEMBL678189 | Q27116235 | CHEBI:34707 | 5,7-Dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one | 5,7,4'-trihydroxyisoflavanone | 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)- | 5,7-dihydroxy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-5G1514R22R | FT-0696047 | SCHEMBL678189 | Q27116235 | CHEBI:34707 | 5, 7-Dihydroxy-3-(4-hydroxyphenyl)-2, 3-dihydro-4H-chromen-4-one | 5, 7, 4'-trihydroxyisoflavanone | 4H-1-Benzopyran-4-one, 2, 3-dihydro-5, 7-dihydroxy-3-(4-hydroxyphenyl)- | 5, 7-dihydroxy

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504764950
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764950
• Canonical Smiles: C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O
• IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• InChIKey: UQGVUYNHDKMLSE-UHFFFAOYSA-N
• INCHI: 1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2
• Isomeric SMILES: C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O
• Molecular Weight: 272.25
• Reaxy-Rn: 288824
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=288824&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanones
• Alternative Parents: Isoflavanols Hydroxyisoflavonoids Chromones Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavanone - Isoflavanol - Hydroxyisoflavonoid - Chromone - 1-benzopyran - Benzopyran - Chromane - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.
• External Descriptors: hydroxyisoflavanone

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)

PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)

Discover Target: PSMB5

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 194.13° C (Predicted)
• Molecular Weight: 272.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 272.068 Da
• Monoisotopic Mass: 272.068 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 363.000
• 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