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Record Information
Version2.0
Created at2022-04-27 23:34:05 UTC
Updated at2022-04-27 23:34:05 UTC
NP-MRD IDNP0052572
Secondary Accession NumbersNone
Natural Product Identification
Common NameScutellarein 7-glucuronide-6-ferulate
DescriptionScutellarein 7-glucuronide-6-ferulate belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Scutellarein 7-glucuronide-6-ferulate is found in Holmskioldia sanguinea. Based on a literature review very few articles have been published on Scutellarein 7-glucuronide-6-ferulate.
Structure
Thumb
Synonyms
ValueSource
Scutellarein 7-glucuronide-6-ferulic acidGenerator
Chemical FormulaC31H26O15
Average Mass638.5340 Da
Monoisotopic Mass638.12717 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)=CC=C1O
InChI Identifier
InChI=1S/C31H26O15/c1-42-19-10-13(2-8-16(19)33)3-9-22(35)45-28-21(44-31-27(39)25(37)26(38)29(46-31)30(40)41)12-20-23(24(28)36)17(34)11-18(43-20)14-4-6-15(32)7-5-14/h2-12,25-27,29,31-33,36-39H,1H3,(H,40,41)/b9-3+/t25-,26-,27+,29-,31+/m0/s1
InChI KeyXXRCMNSCVDUMPU-GIFPAMAMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Holmskioldia sanguineaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Anisole
  • Styrene
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Fatty acid ester
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Oxane
  • Fatty acyl
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Enoate ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Oxacycle
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP2.95ALOGPS
logP3.15ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.56ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area238.97 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity154.92 m³·mol⁻¹ChemAxon
Polarizability61.45 ųChemAxon
Number of Rings5ChemAxon
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 IDC00004229
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102158530
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available