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Record Information
Version2.0
Created at2022-04-27 23:38:59 UTC
Updated at2022-04-27 23:38:59 UTC
NP-MRD IDNP0052681
Secondary Accession NumbersNone
Natural Product Identification
Common NameLuteolin 4'-methyl ether 7,3'-disulfate
DescriptionLuteolin 4'-methyl ether 7,3'-disulfate belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Luteolin 4'-methyl ether 7,3'-disulfate is found in Lachenalia unifolia. Luteolin 4'-methyl ether 7,3'-disulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
Luteolin 4'-methyl ether 7,3'-disulfuric acidGenerator
Luteolin 4'-methyl ether 7,3'-disulphateGenerator
Luteolin 4'-methyl ether 7,3'-disulphuric acidGenerator
Diosmetin 3'ChEMBL
7-O-DisulfateChEMBL
7-O-Disulfuric acidGenerator
7-O-DisulphateGenerator
7-O-Disulphuric acidGenerator
Chemical FormulaC16H12O12S2
Average Mass460.3800 Da
Monoisotopic Mass459.97702 Da
IUPAC Name{5-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-2-yl]-2-methoxyphenyl}oxidanesulfonic acid
Traditional Name{5-[5-hydroxy-4-oxo-7-(sulfooxy)chromen-2-yl]-2-methoxyphenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1OS(O)(=O)=O)C1=CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1
InChI Identifier
InChI=1S/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)
InChI KeyCORCXFALGZLUGA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lachenalia unifoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent4'-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • Phenylsulfate
  • Chromone
  • 1-benzopyran
  • Arylsulfate
  • Benzopyran
  • Methoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen 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
logP-0.64ALOGPS
logP1.6ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area182.96 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.36 m³·mol⁻¹ChemAxon
Polarizability40.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available