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Record Information
Version2.0
Created at2022-04-27 23:40:08 UTC
Updated at2022-04-27 23:40:08 UTC
NP-MRD IDNP0052711
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Methoxyluteolin 7-sulfate
Description6-Methoxyluteolin 7-sulfate 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. 6-Methoxyluteolin 7-sulfate is found in Lippia canescens and Lippia nodiflora . 6-Methoxyluteolin 7-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
6-Methoxyluteolin 7-sulfuric acidGenerator
6-Methoxyluteolin 7-sulphateGenerator
6-Methoxyluteolin 7-sulphuric acidGenerator
Chemical FormulaC16H12O10S
Average Mass396.3200 Da
Monoisotopic Mass396.01512 Da
IUPAC Name[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
Traditional Name6-methoxyluteolin 7-sulfate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C16H12O10S/c1-24-16-13(26-27(21,22)23)6-12-14(15(16)20)10(19)5-11(25-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20H,1H3,(H,21,22,23)
InChI KeyNOCHZYLEPAPRNC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lippia canescensPlant
Lippia nodifloraPlant
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
  • 6-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • 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
logP0.9ALOGPS
logP1.77ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area159.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.35 m³·mol⁻¹ChemAxon
Polarizability36.09 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13845907
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available