Pectolinarigenin (CHEM025954)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:42:03 UTC
Update Date2016-11-09 01:18:11 UTC
Accession NumberCHEM025954
Identification
Common NamePectolinarigenin
ClassSmall Molecule
DescriptionA dimethoxyflavone that is the 6,4'-dimethyl ether derivative of scutellarein.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4'-MethylcapillarisinChEBI
5,7-Dihydroxy-4',6-dimethoxyflavoneChEBI
Scutellarein-6,4'-dimethyl etherChEBI
5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-onePhytoBank
4'-O-MethylcapillarisinPhytoBank
4’-O-MethylcapillarisinPhytoBank
5,7-Dihydroxy-4’,6-dimethoxyflavonePhytoBank
5,7-Dihydroxy-6,4'-dimethoxyflavonePhytoBank
5,7-Dihydroxy-6,4’-dimethoxyflavonePhytoBank
6,4'-Di-O-methylscutellareinPhytoBank
6,4’-Di-O-methylscutellareinPhytoBank
6-Methoxy-4'-O-methylapigeninPhytoBank
6-Methoxy-4’-O-methylapigeninPhytoBank
6-MethoxyacacetinPhytoBank
6-Methoxyapigenin 4'-methyl etherPhytoBank
6-Methoxyapigenin 4’-methyl etherPhytoBank
Capillarisin 4'-methyl etherPhytoBank
Capillarisin 4’-methyl etherPhytoBank
HortensinPhytoBank
PectolarigeninPhytoBank
PectolinangeninPhytoBank
PectolinargeninPhytoBank
PectolinaringeninPhytoBank
PectolinariogeninPhytoBank
Scutellarein 4',6-dimethyl etherPhytoBank
Scutellarein 4’,6-dimethyl etherPhytoBank
Scutellarein 6,4'-dimethyl etherPhytoBank
Scutellarein 6,4’-dimethyl etherPhytoBank
Chemical FormulaC17H14O6
Average Molecular Mass314.290 g/mol
Monoisotopic Mass314.079 g/mol
CAS Registry NumberNot Available
IUPAC Name5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Traditional Namepectolinarigenin
SMILESCOC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1
InChI IdentifierInChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3
InChI KeyGPQLHGCIAUEJQK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent6-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • 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 Solubility0.043 g/LALOGPS
logP3.27ALOGPS
logP2.69ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.1ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.86 m³·mol⁻¹ChemAxon
Polarizability31.98 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 (2 TMS) - 70eV, Positivesplash10-00r6-2418900000-df95f0e61458decca87fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ys-0791000000-836fecbd17351b108f80Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-920c2c245a2edf3b26faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0019000000-cb56dc60015d3d4f40fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015i-1690000000-15801b75750bca804042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-23323343b3c8ca9eeb0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0039000000-4c6fca08a28fa74cfb5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-2790000000-2eb4853f161600213d16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0019000000-7cd5c53ac9375a349aefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0093000000-d0a87e3b49bdfd2bf7ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0769000000-5a9201074b591c58115bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-dfe277d56e0bedec066fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-f257e327df2d3b365338Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0193000000-395b37df907eea9d7b83Spectrum
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 IDHMDB0128589
FooDB IDFDB007002
Phenol Explorer IDNot Available
KNApSAcK IDC00003838
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID81336
PubChem Compound ID5320438
Kegg Compound IDC17784
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23537094
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25456423
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25924515