Neouralenol (CHEM033053)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:53:51 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033053
Identification
Common NameNeouralenol
ClassSmall Molecule
DescriptionNeouralenol is found in herbs and spices. Neouralenol is a constituent of the leaves of Glycyrrhiza uralensis (Chinese licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[3,4-Dihydroxy-2-(3-methyl-2-butenyl)phenyl]-3,6,7-trihydroxy-4H-1-benzopyran-4-oneHMDB
3',4',6,7-Tetrahydroxy-2'-prenylflavonolHMDB
3,6,7,3',4'-Pentahydroxy-2'-isoprenylflavoneHMDB
Chemical FormulaC20H18O7
Average Molecular Mass370.353 g/mol
Monoisotopic Mass370.105 g/mol
CAS Registry Number139163-16-9
IUPAC Name2-[3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-3,6,7-trihydroxy-4H-chromen-4-one
Traditional Nameneouralenol
SMILESCC(C)=CCC1=C(C=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2
InChI IdentifierInChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3
InChI KeyNACBYUYHTLUWAI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent2'-prenylated flavones
Alternative Parents
Substituents
  • 2'-prenylated flavone
  • 3-hydroxyflavone
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.034 g/LALOGPS
logP2.78ALOGPS
logP3.23ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.1 m³·mol⁻¹ChemAxon
Polarizability37.17 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, Positivesplash10-0006-2109000000-3a23bad3b01967e9de50Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-00kf-2400059000-9b2e1f51feb29d9b5540Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-38537a0105db75242906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-1209000000-cc44422e1165b312b110Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3920000000-62a0c58e616a2bf44e46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-fe563ea81eefc1feb286Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0209000000-06983848cdba184c3f1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3911000000-0d4c75a7f515c8d35157Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-2c0e39668f21365481d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0509000000-c1e7b7a014425ea09457Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0l70-1902000000-3be8321bd98add4b308dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-4174ee4a4997ad682cb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-be25984e76a89251a2e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-1903000000-5bcc564febf85edbb052Spectrum
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 IDHMDB0039731
FooDB IDFDB019370
Phenol Explorer IDNot Available
KNApSAcK IDC00005117
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4478275
ChEBI IDNot Available
PubChem Compound ID5320118
Kegg Compound IDNot Available
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.