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Record Information
Version2.0
Created at2022-04-27 23:40:06 UTC
Updated at2022-04-27 23:40:06 UTC
NP-MRD IDNP0052710
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxyluteolin 6,7-disulfate
Description6-Hydroxyluteolin 6,7-disulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). 6-Hydroxyluteolin 6,7-disulfate is found in Lippia canescens and Lippia nodiflora . Based on a literature review very few articles have been published on 6-hydroxyluteolin 6,7-disulfate.
Structure
Thumb
Synonyms
ValueSource
6-Hydroxyluteolin 6,7-disulfuric acidGenerator
6-Hydroxyluteolin 6,7-disulphateGenerator
6-Hydroxyluteolin 6,7-disulphuric acidGenerator
Chemical FormulaC15H10O13S2
Average Mass462.3500 Da
Monoisotopic Mass461.95628 Da
IUPAC Name[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-6-yl]oxidanesulfonic acid
Traditional Name[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)chromen-6-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C2O1
InChI Identifier
InChI=1S/C15H10O13S2/c16-7-2-1-6(3-8(7)17)10-4-9(18)13-11(26-10)5-12(27-29(20,21)22)15(14(13)19)28-30(23,24)25/h1-5,16-17,19H,(H,20,21,22)(H,23,24,25)
InChI KeyQHJGVHZBVOGZLD-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 flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavones
Alternative Parents
Substituents
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Pyran
  • Sulfuric acid monoester
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • 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-0.39ALOGPS
logP1.8ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area214.19 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.86 m³·mol⁻¹ChemAxon
Polarizability39.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00004399
Chemspider ID24844154
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13845917
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available