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Record Information
Version2.0
Created at2022-04-27 23:27:28 UTC
Updated at2022-04-27 23:27:28 UTC
NP-MRD IDNP0052393
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7,3'-Trimethoxy-4',5'-methylenedioxyflavone
Description5,7,3'-Trimethoxy-4',5'-methylenedioxyflavone belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5,7,3'-trimethoxy-4',5'-methylenedioxyflavone is considered to be a flavonoid lipid molecule. 5,7,3'-Trimethoxy-4',5'-methylenedioxyflavone is found in Bauhinia championii . 5,7,3'-Trimethoxy-4',5'-methylenedioxyflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H16O7
Average Mass356.3300 Da
Monoisotopic Mass356.08960 Da
IUPAC Name5,7-dimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one
Traditional Name5,7-dimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C2OCOC2=C1
InChI Identifier
InChI=1S/C19H16O7/c1-21-11-6-14(22-2)18-12(20)8-13(26-15(18)7-11)10-4-16(23-3)19-17(5-10)24-9-25-19/h4-8H,9H2,1-3H3
InChI KeyBWLXQDXZRBBMSG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bauhinia championiiPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • Flavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.96ALOGPS
logP2.12ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.23ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.13 m³·mol⁻¹ChemAxon
Polarizability36.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44258399
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available