3-O-Methyluralenol (CHEM033979)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:34:23 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033979
Identification
Common Name3-O-Methyluralenol
ClassSmall Molecule
Description3-O-Methyluralenol is found in herbs and spices. 3-O-Methyluralenol 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-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-oneHMDB
3',4',5,7-Tetrahydroxy-3-methoxy-5'-prenylflavoneHMDB
5,7,3',4'-Tetrahydroxy-3-methoxy-5'-isoprenylflavoneHMDB, MeSH
5,7,3',4'-Tetrahydroxy-3-methoxy-5'-prenylflavoneHMDB
Uralenol-3-methyletherHMDB
Chemical FormulaC21H20O7
Average Molecular Mass384.379 g/mol
Monoisotopic Mass384.121 g/mol
CAS Registry Number150853-98-8
IUPAC Name2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
Traditional Name2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(CC=C(C)C)=C1
InChI IdentifierInChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3
InChI KeyVCKYLOIMXUHPDA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent3'-prenylated flavones
Alternative Parents
Substituents
  • 3'-prenylated flavone
  • 3-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 3-methoxychromone
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Catechol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • 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 Solubility0.017 g/LALOGPS
logP3.71ALOGPS
logP4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.86 m³·mol⁻¹ChemAxon
Polarizability40.1 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, Positivesplash10-000l-1309000000-4fc52753423fad9426cbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0a4i-1000019000-8f58963230a36da8efbaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-2aebe79296bd326c1df0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-4109000000-190548482d79eec99fbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avi-9804000000-54df51629b20cef62807Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-8cae7722299c18162875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-3b9146ec08767c58b643Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1932000000-59ee9d9fdc8e33d7fefbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-14c49b5639821ac7aea5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0309000000-98f615aea5887caf240fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f80-1912000000-42e9098fa8df5ebf939aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-77d0b62f69f9bbae8903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-13daad9ab4ddc22e1e1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-1912000000-8bc241e9df7977a45ee9Spectrum
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 IDHMDB0040837
FooDB IDFDB020659
Phenol Explorer IDNot Available
KNApSAcK IDC00005116
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4474524
ChEBI IDNot Available
PubChem Compound ID5315127
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.