3-Hydroxyphloretin 2'-O-xylosyl-glucoside (CHEM022880)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:42:59 UTC
Update Date2016-11-09 01:17:35 UTC
Accession NumberCHEM022880
Identification
Common Name3-Hydroxyphloretin 2'-O-xylosyl-glucoside
ClassSmall Molecule
DescriptionAn aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside)ChEBI
3-Hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside)ChEBI
3-Hydroxyphloretin 2'-(6-O-xylosylglucoside)ChEBI
3-Hydroxyphloretin 2'-(6-O-b-D-xylosyl-b-D-glucoside)Generator
3-Hydroxyphloretin 2'-(6-O-β-D-xylosyl-β-D-glucoside)Generator
3-Hydroxyphloretin 2'-(6-O-b-xylosyl-b-glucoside)Generator
3-Hydroxyphloretin 2'-(6-O-β-xylosyl-β-glucoside)Generator
Chemical FormulaC26H32O15
Average Molecular Mass584.523 g/mol
Monoisotopic Mass584.174 g/mol
CAS Registry NumberNot Available
IUPAC Name1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one
Traditional Name1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one
SMILESO[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1
InChI KeyILXISCCVBSLKSX-SUFHHTCNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • Bi- and polyflavonoid skeleton
  • Catechin
  • Pyranoflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Pyranochromene
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Ketal
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.75 g/LALOGPS
logP-0.35ALOGPS
logP-0.47ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)7.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area256.29 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity134.28 m³·mol⁻¹ChemAxon
Polarizability55.87 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ko-0290270000-d31dab6877796c3482a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0790100000-5f820b36b42f7817b5edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-0940010000-4d0f769374ab18d84f29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-2580390000-6066055a6c69076f71a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-1970220000-e67bc4f11fa7ee9d18bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-4790000000-2a9284c324535cd77e7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-0960380000-f268d6d780ca5803f8f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdx-0931310000-636fefe1e45266097c10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mw-2920000000-9bca63dcd3ab9a34edecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-0120690000-991085dab6c4ad191f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0550-5590460000-0ef34f9a8aac695fe030Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-1910000000-563317fa0636e16bd4b4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0301671
FooDB IDFDB000085
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID58145713
ChEBI ID88354
PubChem Compound ID121225502
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available