3'-Hydroxydaidzein (CHEM041522)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:33:22 UTC
Update Date2016-11-09 01:22:29 UTC
Accession NumberCHEM041522
Identification
Common Name3'-Hydroxydaidzein
ClassSmall Molecule
DescriptionA 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneChEBI
3',4',7-TrihydroxyisoflavoneMeSH
7,3',4'-TrihydroxyisoflavoneMeSH
Chemical FormulaC15H10O5
Average Molecular Mass270.237 g/mol
Monoisotopic Mass270.053 g/mol
CAS Registry Number485-63-2
IUPAC Name3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Traditional Name3',4',7-trihydroxyisoflavone
SMILESOC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1
InChI IdentifierInChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
InChI KeyDDKGKOOLFLYZDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.05ALOGPS
logP2.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.48ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.68 m³·mol⁻¹ChemAxon
Polarizability26.66 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0390000000-6c855038da9758cab7deSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-2132900000-223dc3e8be4eb7509d8eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-01p9-0490000000-c781897b2ad783232f71Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-014i-0090000000-fed2e6e8e1cde5241ea2Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-000l-0090000000-19a30ebdf377ccbe424bSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014r-0090000000-37c6f5fc192f20fe028aSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-1882606cde229ce00d52Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-01p9-0490000000-c781897b2ad783232f71Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-000l-0090000000-19a30ebdf377ccbe424bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014r-0090000000-37c6f5fc192f20fe028aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014i-0090000000-1882606cde229ce00d52Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-00di-0090000000-97e1e95be0c57f637612Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT 18V, positivesplash10-0ftr-0490000000-d2087f3e7b97b4ee8a1bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-00di-0390000000-7ec4b69686017132dc4fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014r-0090000000-37c6f5fc192f20fe028aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-00di-0390000000-679ebc128e6b032f1683Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-1882606cde229ce00d52Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0490000000-c781897b2ad783232f71Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000l-0090000000-19a30ebdf377ccbe424bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-2bf617f49da4d2c50c6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0190000000-449921d83067b7c13756Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kl1-7940000000-70c5f167cada0e5b7e65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-2c0864c68010bbbcd32bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0290000000-84445d4753f3b767f4a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-2980000000-b37417549df1a97858e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-ae6e5e86465295cd0332Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-7e049b35e68471de57d2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041655
FooDB IDFDB029811
Phenol Explorer IDNot Available
KNApSAcK IDC00009384
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB ID47X
Wikipedia LinkNot Available
Chemspider ID4447692
ChEBI ID50399
PubChem Compound ID5284648
Kegg Compound IDC14313
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19577190
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20185308
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21378167
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22497114
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23265084
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26322379
7. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8.