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Record Information
Version2.0
Created at2022-09-06 08:01:07 UTC
Updated at2022-09-06 08:01:08 UTC
NP-MRD IDNP0228383
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Description[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 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. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Sideritis syriaca. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
Structure
Thumb
Synonyms
ValueSource
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC30H34O18
Average Mass682.5840 Da
Monoisotopic Mass682.17451 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2O1
InChI Identifier
InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3/t18-,19-,21-,22-,24+,25+,26-,28-,29+,30-/m1/s1
InChI KeyLORXOTCKKVEWGS-LDBZPZLISA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sideritis syriacaLOTUS 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
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 8-hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Phenolic glycoside
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • 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 ID103884247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101915840
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]