2-Hydroxydaidzein

Common Name

2-Hydroxydaidzein Description

2-Hydroxydaidzein is found in common bean. 2-Hydroxydaidzein is isolated from pods of Phaseolus vligaris (kidney bean) and Phaseolus lunatus (butter bean) 2-Hydroxydaidzein belongs to the family of Isoflavones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone group at the C4 carbon atom. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29372 (2'-Hydroxydaidzein)

Synonyms

Value Source 2',4',7-TrihydroxyisoflavoneChEBI 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneChEBI 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 9ciHMDB 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-oneHMDB 7,2',4'-TrihydroxyisoflavoneHMDB 2',4',7-THIFMeSH

Chemical Formlia

C15H10O5 Average Molecliar Weight

270.2369 Monoisotopic Molecliar Weight

270.05282343 IUPAC Name

3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one Traditional Name

2-hydroxydaidzein CAS Registry Number

7678-85-5 SMILES

OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H

InChI Key

ZCTNPCRBEWXCGP-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Isoflavonoids Direct Parent

Isoflavones Alternative Parents

  • Hydroxyisoflavonoids
  • Chromones
  • Resorcinols
  • Pyranones and derivatives
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Benzene and substituted derivatives
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Organooxygen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
  • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • hydroxyisoflavone (CHEBI:27479 )
  • isoflavones (C02495 )
  • Isoflavonoids (C02495 )
  • Isoflavonoids (LMPK12050083 )
  • a small moleclie (2-HYDROXYDAIDZEIN )
  • Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point275 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.12 mg/mLALOGPS logP3ALOGPS logP2.43ChemAxon logS-3.4ALOGPS pKa (Strongest Acidic)6.47ChemAxon pKa (Strongest Basic)-5.3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area86.99 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity71.68 m3·mol-1ChemAxon Polarizability26.55 Å3ChemAxon Number of Rings3ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-00di-0090000000-cc88b59834f822cb223aView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-00di-0090000000-6a639c80709bf971ff91View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0f79-5970000000-1642d00d54ce7bfb88baView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-0090000000-29e3069cfce08c6b9bf1View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-014i-0090000000-c19af9a6981284c6817cView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-014r-5950000000-bcdb864e1925ff1ff08aView in MoNA

    Biological Properties Cellliar Locations

  • Membrane
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000442 KNApSAcK ID

    C00009383 Chemspider ID

    4444153 KEGG Compound ID

    C02495 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29372 Metagene Link

    HMDB29372 METLIN ID

    Not Available PubChem Compound

    5280520 PDB ID

    Not Available ChEBI ID

    27479

    Product: Verubecestat

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 17485206

    2-Hydroxydaidzein

    Common Name

    2-Hydroxydaidzein Description

    2-Hydroxydaidzein is found in common bean. 2-Hydroxydaidzein is isolated from pods of Phaseolus vligaris (kidney bean) and Phaseolus lunatus (butter bean) 2-Hydroxydaidzein belongs to the family of Isoflavones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone group at the C4 carbon atom. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29372 (2'-Hydroxydaidzein)

    Synonyms

    Value Source 2',4',7-TrihydroxyisoflavoneChEBI 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneChEBI 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 9ciHMDB 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-oneHMDB 7,2',4'-TrihydroxyisoflavoneHMDB 2',4',7-THIFMeSH

    Chemical Formlia

    C15H10O5 Average Molecliar Weight

    270.2369 Monoisotopic Molecliar Weight

    270.05282343 IUPAC Name

    3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one Traditional Name

    2-hydroxydaidzein CAS Registry Number

    7678-85-5 SMILES

    OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

    InChI Identifier

    InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H

    InChI Key

    ZCTNPCRBEWXCGP-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Isoflavonoids Direct Parent

    Isoflavones Alternative Parents

  • Hydroxyisoflavonoids
  • Chromones
  • Resorcinols
  • Pyranones and derivatives
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Benzene and substituted derivatives
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Organooxygen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
  • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • hydroxyisoflavone (CHEBI:27479 )
  • isoflavones (C02495 )
  • Isoflavonoids (C02495 )
  • Isoflavonoids (LMPK12050083 )
  • a small moleclie (2-HYDROXYDAIDZEIN )
  • Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point275 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.12 mg/mLALOGPS logP3ALOGPS logP2.43ChemAxon logS-3.4ALOGPS pKa (Strongest Acidic)6.47ChemAxon pKa (Strongest Basic)-5.3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area86.99 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity71.68 m3·mol-1ChemAxon Polarizability26.55 Å3ChemAxon Number of Rings3ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-00di-0090000000-cc88b59834f822cb223aView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-00di-0090000000-6a639c80709bf971ff91View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0f79-5970000000-1642d00d54ce7bfb88baView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-0090000000-29e3069cfce08c6b9bf1View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-014i-0090000000-c19af9a6981284c6817cView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-014r-5950000000-bcdb864e1925ff1ff08aView in MoNA

    Biological Properties Cellliar Locations

  • Membrane
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000442 KNApSAcK ID

    C00009383 Chemspider ID

    4444153 KEGG Compound ID

    C02495 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29372 Metagene Link

    HMDB29372 METLIN ID

    Not Available PubChem Compound

    5280520 PDB ID

    Not Available ChEBI ID

    27479

    Product: Verubecestat

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 17485206