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Record Information
Version2.0
Created at2022-04-28 05:10:09 UTC
Updated at2022-04-28 05:10:09 UTC
NP-MRD IDNP0060047
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3,4-Dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(sulfooxy)-4H-1-benzopyran-4-one
DescriptionHypolaetin 7-sulfate-8-glucoside belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. 2-(3,4-Dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(sulfooxy)-4H-1-benzopyran-4-one is found in Hypolaena fastigiata. Based on a literature review very few articles have been published on Hypolaetin 7-sulfate-8-glucoside.
Structure
Thumb
Synonyms
ValueSource
Hypolaetin 7-sulfuric acid-8-glucosideGenerator
Hypolaetin 7-sulphate-8-glucosideGenerator
Hypolaetin 7-sulphuric acid-8-glucosideGenerator
Chemical FormulaC21H20O15S
Average Mass544.4400 Da
Monoisotopic Mass544.05229 Da
IUPAC Name[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxidanesulfonic acid
Traditional Name[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2=C3OC(=CC(=O)C3=C(O)C=C2OS(O)(=O)=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-13(36-37(30,31)32)5-11(26)15-10(25)4-12(33-20(15)19)7-1-2-8(23)9(24)3-7/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/t14-,16-,17+,18-,21+/m1/s1
InChI KeyBGJRYMMLTZVTMS-OACYRQNASA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hypolaena fastigiataPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-8-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-8-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Arylsulfate
  • 1-benzopyran
  • Benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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-0.11ALOGPS
logP-2.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area249.97 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.01 m³·mol⁻¹ChemAxon
Polarizability48.78 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00013701
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163103501
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available