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Record Information
Version2.0
Created at2022-09-04 21:28:35 UTC
Updated at2022-09-04 21:28:35 UTC
NP-MRD IDNP0202281
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate
DescriptionIsoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) is considered to be a flavonoid. [(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate is found in Stachys chrysantha. Based on a literature review very few articles have been published on Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H34O18
Average Mass694.5950 Da
Monoisotopic Mass694.17451 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C31H34O18/c1-11(32)43-9-19-22(37)25(40)27(42)30(47-19)49-29-26(41)23(38)20(10-44-12(2)33)48-31(29)46-18-8-16(36)21-15(35)7-17(45-28(21)24(18)39)13-3-5-14(34)6-4-13/h3-8,19-20,22-23,25-27,29-31,34,36-42H,9-10H2,1-2H3/t19-,20-,22-,23-,25-,26+,27-,29-,30+,31-/m1/s1
InChI KeyPWOFHOJJMWJGLT-YMRZOMLSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stachys chrysanthaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 8-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00004250
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101012655
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]