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Record Information
Version2.0
Created at2022-04-28 01:22:41 UTC
Updated at2022-04-28 01:22:41 UTC
NP-MRD IDNP0055259
Secondary Accession NumbersNone
Natural Product Identification
Common NameOkanin 4'-(6''-acetylglucoside)
DescriptionOkanin 4'-(6''-acetylglucoside) belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, okanin 4'-(6''-acetylglucoside) is considered to be a flavonoid. Okanin 4'-(6''-acetylglucoside) is found in Bidens frondosa and Bidens pilosa . Based on a literature review very few articles have been published on Okanin 4'-(6''-acetylglucoside).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H24O12
Average Mass492.4330 Da
Monoisotopic Mass492.12678 Da
IUPAC Name[(2R,3S,4S,5R,6S)-6-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[(2R,3S,4S,5R,6S)-6-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C23H24O12/c1-10(24)33-9-17-20(30)21(31)22(32)23(35-17)34-16-7-4-12(18(28)19(16)29)13(25)5-2-11-3-6-14(26)15(27)8-11/h2-8,17,20-23,26-32H,9H2,1H3/b5-2+/t17-,20-,21+,22-,23-/m1/s1
InChI KeyPLCKXYSWZCDSJH-NYUCKZKASA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bidens frondosaLOTUS Database
Bidens pilosaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid o-glycoside
  • 2'-hydroxychalcone
  • Linear 1,3-diarylpropanoid
  • Cinnamylphenol
  • Phenolic glycoside
  • Hydroxycinnamic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Catechol
  • Aryl ketone
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Monocyclic benzene moiety
  • Acryloyl-group
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.22ALOGPS
logP1.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity118.08 m³·mol⁻¹ChemAxon
Polarizability47.84 ųChemAxon
Number of Rings3ChemAxon
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 IDC00007894
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14213555
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available