Afzelechin 7-apioside (CHEM024850)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:57:56 UTC
Update Date2016-11-09 01:17:58 UTC
Accession NumberCHEM024850
Identification
Common NameAfzelechin 7-apioside
ClassSmall Molecule
DescriptionAfzelechin 7-apioside is a constituent of rhizomes of Polypodium glycyrrhiza (licorice fern)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Afzelechin 7-O-beta-D-apiofuranosideHMDB
Chemical FormulaC20H22O9
Average Molecular Mass406.383 g/mol
Monoisotopic Mass406.126 g/mol
CAS Registry Number114590-44-2
IUPAC Name7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol
Traditional Name7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5-diol
SMILESOCC1(O)COC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC=C(O)C=C2)C1O
InChI IdentifierInChI=1S/C20H22O9/c21-8-20(26)9-27-19(18(20)25)28-12-5-14(23)13-7-15(24)17(29-16(13)6-12)10-1-3-11(22)4-2-10/h1-6,15,17-19,21-26H,7-9H2
InChI KeyBJBAEYMVZJJUEM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentFlavan-3-ols
Alternative Parents
Substituents
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Pentose monosaccharide
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Tertiary alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen 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 Solubility0.93 g/LALOGPS
logP0.12ALOGPS
logP0.32ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area149.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity98.42 m³·mol⁻¹ChemAxon
Polarizability40.54 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adr-9116000000-52a2cf409c70c6ea8e43Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0ufr-6160819000-7f62b544cb2f2a158146Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0293200000-01297ea4eb28325944c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adr-0690000000-9f3c0a233c43f9d519f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-1930000000-798e603f98172de71f02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-1289700000-1e969075b90b98f56969Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-0793000000-cf52cd9a5c200d960374Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00g3-1940000000-09fb3e7b47df3e4e5dabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0092400000-4b03f42ebeb3095fa7d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0794000000-86108d546fa4ed539eb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-6951000000-fd113e2a8f5a609c429dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0050900000-7187b2cd09bc07f60597Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0290000000-985c6aeea01c23b21cdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0l06-2690000000-98c2b24a56344fdd7c51Spectrum
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 IDHMDB0030824
FooDB IDFDB002780
Phenol Explorer IDNot Available
KNApSAcK IDC00008836
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013267
ChEBI ID173137
PubChem Compound ID13888255
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.