7-Chloro-3,4',5,6,8-pentamethoxyflavone (CHEM027343)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:40:37 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027343
Identification
Common Name7-Chloro-3,4',5,6,8-pentamethoxyflavone
ClassSmall Molecule
Description7-Chloro-3,4',5,6,8-pentamethoxyflavone is found in citrus. 7-Chloro-3,4',5,6,8-pentamethoxyflavone is a constituent of a Citrus sp. (Dancy tangerine).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H19ClO7
Average Molecular Mass406.814 g/mol
Monoisotopic Mass406.082 g/mol
CAS Registry NumberNot Available
IUPAC Name7-chloro-3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Traditional Name7-chloro-3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(Cl)C(OC)=C2O1
InChI IdentifierInChI=1S/C20H19ClO7/c1-23-11-8-6-10(7-9-11)15-20(27-5)14(22)12-16(24-2)18(25-3)13(21)19(26-4)17(12)28-15/h6-9H,1-5H3
InChI KeyXHKNIXRPLGLVRM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • Flavone
  • 3-methoxychromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Vinylogous ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organochloride
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.0051 g/LALOGPS
logP3.25ALOGPS
logP2.81ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.35 m³·mol⁻¹ChemAxon
Polarizability40.85 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-0129000000-4b705ea703c01fa069a3Spectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-d3a6dd2cc7a424279221Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0001900000-5c6f07400ff4e32edceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0079000000-8836ec9ddd513a28d715Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-4cc789b66977789dfdc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0002900000-a629493e52b70defddcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-1937000000-f06425fcb7fbb9632ce3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-f3f19e79ed9e183604beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-f3f19e79ed9e183604beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0379100000-3f4a8f4a5bab2d81f7e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-f1b40358d772735e1633Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0003900000-8757fab2d1bfe81259f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0009000000-c57079e25347619c1476Spectrum
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 IDHMDB0033069
FooDB IDFDB011063
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776970
ChEBI IDNot Available
PubChem Compound ID101943859
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.