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Record Information
Version2.0
Created at2022-09-09 13:12:28 UTC
Updated at2022-09-09 13:12:28 UTC
NP-MRD IDNP0285160
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,3s,4s,5r,6s)-3-(acetyloxy)-5-hydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl)oxy]-2-methyloxan-4-yl acetate
Description(2S,3S,4S,5R,6S)-3-(acetyloxy)-5-hydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl)oxy]-2-methyloxan-4-yl acetate 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. (2s,3s,4s,5r,6s)-3-(acetyloxy)-5-hydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl)oxy]-2-methyloxan-4-yl acetate is found in Dryopteris crassirhizoma. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-3-(acetyloxy)-5-hydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl)oxy]-2-methyloxan-4-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-3-(Acetyloxy)-5-hydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl)oxy]-2-methyloxan-4-yl acetic acidGenerator
Chemical FormulaC31H34O15
Average Mass646.5980 Da
Monoisotopic Mass646.18977 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=CC=C4)=C(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C31H34O15/c1-12-21(35)23(37)24(38)30(40-12)44-17-10-18(34)20-19(11-17)45-27(16-8-6-5-7-9-16)28(22(20)36)46-31-25(39)29(43-15(4)33)26(13(2)41-31)42-14(3)32/h5-13,21,23-26,29-31,34-35,37-39H,1-4H3/t12-,13-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1
InChI KeyATMHOTGESWSXGU-CSDAKWAVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dryopteris crassirhizomaLOTUS 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-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyran
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162969198
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]