Foeniculoside IV (CHEM033422)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:09:07 UTC
Update Date2016-11-09 01:20:55 UTC
Accession NumberCHEM033422
Identification
Common NameFoeniculoside IV
ClassSmall Molecule
DescriptionFoeniculoside IV is found in fennel. Foeniculoside IV is a constituent of the fruit of Foeniculum vulgare (fennel).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC60H62O24
Average Molecular Mass1167.120 g/mol
Monoisotopic Mass1166.363 g/mol
CAS Registry Number168010-13-7
IUPAC Name2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O
InChI IdentifierInChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+
InChI KeyOERCOQRGXRNZRU-DAFODLJHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Stilbene glycoside
  • 1-phenylcoumaran
  • Phenolic glycoside
  • Stilbene
  • O-glycosyl compound
  • Glycosyl compound
  • Coumaran
  • Styrene
  • Phenoxy compound
  • Phenol ether
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.084 g/LALOGPS
logP2.41ALOGPS
logP1.71ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.84ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area397.52 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity289.06 m³·mol⁻¹ChemAxon
Polarizability115.93 ųChemAxon
Number of Rings11ChemAxon
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, Positivesplash10-052r-6600000069-5ad17c2903ca7db03977Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-1100000093-231a320e99d941c173bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-2300020091-12519ffb63b8727b9d9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gbj-8900000034-8992728e0ff654c7a978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7600000069-2fcb66887955b08d871cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0016-3000000092-e773eba94a8eecff512aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-7600000049-3f0877fadbd62d476f28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052p-9500000063-92908644bec9e0c373abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9100000000-827844862fdcdb314f9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000031-1bd9095073a2c27336fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9300000073-390966c11ba1ce067a5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-3100000090-1bdc1fc55f055e214387Spectrum
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 IDHMDB0040128
FooDB IDFDB019821
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752778
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.