Albanin E (CHEM032224)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:13:43 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032224
Identification
Common NameAlbanin E
ClassSmall Molecule
DescriptionAlbanin E is found in fruits. Albanin E is isolated from Morus alba (white mulberry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ciHMDB
6-Geranyl-2',4',5,7-tetrahydroxyflavoneHMDB
6-GeranylnorartocarpetinHMDB
Chemical FormulaC25H26O6
Average Molecular Mass422.470 g/mol
Monoisotopic Mass422.173 g/mol
CAS Registry Number134955-27-4
IUPAC Name2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4H-chromen-4-one
Traditional Namealbanin E
SMILESCC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O
InChI IdentifierInChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+
InChI KeyCNACUOPDTBOMCZ-VIZOYTHASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent6-prenylated flavones
Alternative Parents
Substituents
  • 6-prenylated flavone
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Aromatic monoterpenoid
  • Benzopyran
  • Bicyclic monoterpenoid
  • 1-benzopyran
  • Monoterpenoid
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0062 g/LALOGPS
logP4.88ALOGPS
logP5.79ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.94 m³·mol⁻¹ChemAxon
Polarizability46.71 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap0-9528400000-df054829fab235f81805Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-4100059000-4cf9607363ca71c25b5fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0203900000-8abd88763d09ba554e3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-6946400000-a2df77a7846e2963e8edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9330100000-0bff9369fbcce717319eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-95cc7dccfbcfd95b7a51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0022900000-60720093f6129d2363d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2985200000-2e3b91661a3c3fa46b59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-9a76091e85d6c52ac33bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-9a76091e85d6c52ac33bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0491600000-edbe76f67b3244c44b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-992577a540f8cfc09aecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000900000-b3fa0312520663d4b6fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0791200000-36657ae5784be374bd42Spectrum
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 IDHMDB0038879
FooDB IDFDB018325
Phenol Explorer IDNot Available
KNApSAcK IDC00004027
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10211473
ChEBI IDNot Available
PubChem Compound ID21591197
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.