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Record Information
Version2.0
Created at2024-09-11 09:49:23 UTC
Updated at2024-09-11 09:49:24 UTC
NP-MRD IDNP0337206
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4',5,6,8-Pentamethoxyflavone
Description3,4',5,6,8-Pentamethoxyflavone, also known as diphenylethoxyphosphine or ethyl diphenylphosphinite, 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. 3,4',5,6,8-Pentamethoxyflavone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3,4',5,6,8-Pentamethoxyflavone has been detected, but not quantified in, citrus. This could make 3,4',5,6,8-pentamethoxyflavone a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
DiphenylethoxyphosphineHMDB
Ethyl diphenylphosphiniteHMDB
Phosphinous acid, diphenyl-, ethyl esterHMDB
Chemical FormulaC20H20O7
Average Mass372.3686 Da
Monoisotopic Mass372.12090 Da
IUPAC Name3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Traditional Name3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1
InChI Identifier
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-18(25-4)13(23-2)10-14(24-3)19(15)27-17/h6-10H,1-5H3
InChI KeyJPQBOQRCDMMBBM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.85ALOGPS
logP2.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.54 m³·mol⁻¹ChemAxon
Polarizability38.54 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037456
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016518
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85890320
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available