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Record Information
Version2.0
Created at2022-04-27 23:25:58 UTC
Updated at2022-04-27 23:25:58 UTC
NP-MRD IDNP0052348
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7,2',3'-Tetrahydroxy-8,6'-dimethoxyflavone
Description5,7,2',3'-Tetrahydroxy-8,6'-dimethoxyflavone 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. Thus, 5,7,2',3'-tetrahydroxy-8,6'-dimethoxyflavone is considered to be a flavonoid. 5,7,2',3'-Tetrahydroxy-8,6'-dimethoxyflavone is found in Scutellaria baicalensis . Based on a literature review very few articles have been published on 5,7,2',3'-Tetrahydroxy-8,6'-dimethoxyflavone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H14O8
Average Mass346.2910 Da
Monoisotopic Mass346.06887 Da
IUPAC Name2-(2,3-dihydroxy-6-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one
Traditional Name2-(2,3-dihydroxy-6-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(O)C(O)=C1C1=CC(=O)C2=C(O)C=C(O)C(OC)=C2O1
InChI Identifier
InChI=1S/C17H14O8/c1-23-11-4-3-7(18)15(22)14(11)12-6-9(20)13-8(19)5-10(21)16(24-2)17(13)25-12/h3-6,18-19,21-22H,1-2H3
InChI KeyXSRVJYLKXRRMBY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scutellaria baicalensisPlant
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
  • 2p-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • 4-alkoxyphenol
  • Phenoxy compound
  • Anisole
  • Catechol
  • Methoxybenzene
  • Phenol ether
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP2.61ALOGPS
logP2.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity87.82 m³·mol⁻¹ChemAxon
Polarizability32.93 ųChemAxon
Number of Rings3ChemAxon
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 IDC00003955
Chemspider ID10301274
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21718608
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References