3'-Methylgancaonin P (CHEM033954)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:33:15 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033954
Identification
Common Name3'-Methylgancaonin P
ClassSmall Molecule
Description3'-O-Methylgancaonin P is found in herbs and spices. 3'-O-Methylgancaonin P is a constituent of Glycyrrhiza uralensis (Chinese licorice).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4',5,7-Tetrahydroxy-3'-methoxy-6-prenylflavoneHMDB
3,5,7,4'-Tetrahydroxy-3'-methoxy-6-isoprenylflavoneHMDB, MeSH
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-oneHMDB
Gancaonin P 3'methyl etherHMDB
Gancaonin P-3'-methyl etherHMDB, MeSH
Gancaonin P-3'-methyletherHMDB, MeSH
ThmifHMDB
Chemical FormulaC21H20O7
Average Molecular Mass384.379 g/mol
Monoisotopic Mass384.121 g/mol
CAS Registry Number151776-21-5
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Traditional Namegancaonin P 3'methyl ether
SMILESCOC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O
InChI IdentifierInChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3
InChI KeyUXTFKMCFQVSJLL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent6-prenylated flavones
Alternative Parents
Substituents
  • 6-prenylated flavone
  • 3-hydroxyflavone
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Chromone
  • Methoxyphenol
  • 1-benzopyran
  • Benzopyran
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility0.022 g/LALOGPS
logP3.43ALOGPS
logP4.03ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.26ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.59 m³·mol⁻¹ChemAxon
Polarizability40.33 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, Positivesplash10-1003-1029000000-a1a083b5a91f49f5f99aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0a4i-1000019000-fc28c1cddeacfafec6e5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-66f3cef20c7c29a7ff48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0170-2009000000-05c237f0d01798d7f6d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-5932000000-ac5bce1833338b0b0d8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-05e3a0c6a295d9bd0191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0109000000-35ae05cdef475d97650fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-1921000000-63680f473b6971b2c305Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-77d0b62f69f9bbae8903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-7d47ea645876981f2abbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-2194000000-d651b8bed35c83f4dc58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-459709d26084e00c8187Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0049000000-53b2ac3814a9e4923e35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gi3-2694000000-068a39d0c34b9fa93e7fSpectrum
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 IDHMDB0040813
FooDB IDFDB020629
Phenol Explorer IDNot Available
KNApSAcK IDC00005013
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4476338
ChEBI IDNot Available
PubChem Compound ID5317483
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.