5,7-Dihydroxyisoflavone (CHEM024711)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:52:30 UTC
Update Date2016-11-09 01:17:56 UTC
Accession NumberCHEM024711
Identification
Common Name5,7-Dihydroxyisoflavone
ClassSmall Molecule
Description5,7-Dihydroxyisoflavone is found in nuts. 5,7-Dihydroxyisoflavone is isolated from hydrolysed flour of Arachis hypogaea (peanut) Mefenamic acid, an anthranilic acid derivative, is a member of the fenamate group of nonsteroidal anti-inflammatory drugs (NSAIDs). It exhibits anti-inflammatory, analgesic, and antipyretic activities. Similar to other NSAIDs, mefenamic acid inhibits prostaglandin synthetase
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2',3'-Dimethyl-2-diphenylaminecarboxylic acidHMDB
2-((2,3-Dimethylphenyl)amino)-benzoic acidHMDB
2-((2,3-Dimethylphenyl)amino)benzoic acidHMDB
2-(2,3-dimethylanilino)Benzoic acidHMDB
2-(2,3-Dimethylphenyl)amino-benzoic acidHMDB
2-[(2,3-Dimethylphenyl)amino]-benzoic acidHMDB
2-[(2,3-Dimethylphenyl)amino]benzoic acidHMDB
5,7-Dihydroxy-3-phenyl-4H-1-benzopyran-4-one, 9ciHMDB
Ac. mefenamicoHMDB
Acid, mefenamicHMDB, MeSH
Acid, mefenaminicHMDB
acido MefenamicoHMDB
Acidum mefenamicumHMDB
Antigen brand OF mefenamic acidHMDB
apo MefenamicHMDB, MeSH
apo-MefenamicHMDB, MeSH
ApomefenamicHMDB
Apotex brand OF mefenamic acidHMDB
Aps brand OF mefenamic acidHMDB
Ashbourne brand OF mefenamic acidHMDB
Bafameritin-mHMDB
Bafhameritin-mHMDB
BonabolHMDB
Chemidex brand OF mefenamic acidHMDB
Clonmel brand OF mefenamic acidHMDB
ContraflamHMDB, MeSH
CoslanHMDB, MeSH
DysmanHMDB, MeSH
Elan brand OF mefenamic acidHMDB
Farmasierra brand OF mefenamic acidHMDB
FenaminHMDB
First horizon brand OF mefenamic acidHMDB
Forte, ponstanHMDB
LysalgoHMDB
MefacHMDB, MeSH
MefacitHMDB, MeSH
MefedoloHMDB
MefenamateHMDB
Mefenamic acidHMDB, MeSH
Mefenamic acid (JP15/usp/inn)HMDB
Mefenaminic acidHMDB, MeSH
MeficHMDB, MeSH
Mephenamic acidHMDB
Mephenaminic acidHMDB
Methenamic acidHMDB
MycasaalHMDB
N-(2, 3-Dimethylphenyl)anthranilic acidHMDB
N-(2,3-Dimethylphenyl)anthranilic acidHMDB
N-(2,3-Xylyl)-2-aminobenzoic acidHMDB
N-(2,3-Xylyl)-anthranilic acidHMDB
N-(2,3-Xylyl)anthranilic acidHMDB
N-2,3-Xylyl-anthranilic acidHMDB
N-2,3-Xylylanthranilic acidHMDB
NamphenHMDB
Nu mefenamicHMDB, MeSH
Nu pharm brand OF mefenamic acidHMDB
Nu-mefenamicHMDB, MeSH
Nu-pharm brand OF mefenamic acidHMDB
NumefenamicHMDB
Parke davis brand OF mefenamic acidHMDB
ParkemedHMDB, MeSH
Pfizer brand OF mefenamic acidHMDB
Pharmascience brand OF mefenamic acidHMDB
PinalgesicHMDB, MeSH
Pinewood brand OF mefenamic acidHMDB
PMS Mefenamic acidHMDB, MeSH
PMS-Mefenamic acidHMDB, MeSH
PonalarHMDB, MeSH
PonalgicHMDB, MeSH
PonmelHMDB, MeSH
PonstanHMDB, MeSH
Ponstan forteHMDB, MeSH
PonstelHMDB, MeSH
PonstilHMDB
PonstylHMDB
PonsylHMDB, MeSH
PontalHMDB, MeSH
RolanHMDB
Rowa brand OF mefenamic acidHMDB
Tamany bonsanHMDB
TanstonHMDB
VialidonHMDB
Warner lambert brand OF mefenamic acidHMDB
Warner-lambert brand OF mefenamic acidHMDB
Chemical FormulaC15H10O4
Average Molecular Mass254.238 g/mol
Monoisotopic Mass254.058 g/mol
CAS Registry Number4044-00-2
IUPAC Name5,7-dihydroxy-3-phenyl-4H-chromen-4-one
Traditional Name5,7-dihydroxy-3-phenylchromen-4-one
SMILESOC1=CC(O)=C2C(OC=C(C2=O)C2=CC=CC=C2)=C1
InChI IdentifierInChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H
InChI KeyPJJGZPJJTHBVMX-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
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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
logP3.43ALOGPS
logP3.38ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.61ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.7 m³·mol⁻¹ChemAxon
Polarizability25.54 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, Positivesplash10-0fb9-0590000000-e2ff2001e153e6cf7449Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-3429000000-b6b1b42102055591ce3cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0aor-0890000000-cd3ff09fc3580b809662Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0940000000-95fc529c3e873aac5713Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-29e06e81d4c558ee48efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-59c5e3ac44232fff89f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-5980000000-90b06001f89cd194ecc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-9bc12677fe73322192b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-e3bcd05c9ccad6986565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2950000000-5486ae9d8cb7e66c3a34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-ff2e7266db5d933feb85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-19b080c226d8f95441d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-4970000000-a9fd6abf301dcf31ceb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-88382720cb3b98a4d462Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-88382720cb3b98a4d462Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-102i-2950000000-6047a831f7ef49c45bbfSpectrum
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 IDHMDB0030699
FooDB IDFDB002620
Phenol Explorer IDNot Available
KNApSAcK IDC00009814
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4526438
ChEBI ID1012277
PubChem Compound ID5377381
Kegg Compound IDC02168
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.