Euglobal III (CHEM024193)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:33:09 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024193
Identification
Common NameEuglobal III
ClassSmall Molecule
DescriptionFrom blackcurrant (Ribes nigrum) (Grossulariaceae). Dehydroxymethylflazine is found in fruits and blackcurrant.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acidHMDB
1-(2-Furyl)-9H-pyrido(3,4-b)indole-3-carboxylic acidHMDB
1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acidHMDB
Chemical FormulaC28H38O5
Average Molecular Mass454.598 g/mol
Monoisotopic Mass454.272 g/mol
CAS Registry Number76449-26-8
IUPAC Name(7Z)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
Traditional Name(7Z)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.0⁴,⁶.0¹³,¹⁸]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
SMILESCC(C)CC1C2CC\C(C)=C/C3C(CCC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C3(C)C
InChI IdentifierInChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12-
InChI KeyAGTXIGWLMDUUMQ-VBKFSLOCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassHarmala alkaloids
Sub ClassNot Available
Direct ParentHarmala alkaloids
Alternative Parents
Substituents
  • Harman
  • Beta-carboline
  • Pyridoindole
  • Indole
  • Indole or derivatives
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Pyrrole
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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 Solubility0.0047 g/LALOGPS
logP5.33ALOGPS
logP8.01ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.88ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.23 m³·mol⁻¹ChemAxon
Polarizability51.55 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-4004900000-710eac6bdb9ef75699f2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001l-2300190000-b3e51877c51315996421Spectrum
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, Positivesplash10-0a4i-0020900000-740d4bc6eb77f98da978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-3252900000-7a41d2a1ca4c9f82767aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktr-9652300000-e6f971189a1e34a67f37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-4c95937e69632ab37c54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-c0bdb743985b48df99acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02du-3317900000-dcfd9c36f90788fd4762Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-0db53eae8610a0e47ec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-1f8e05fa0ece55daaca1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-114u-4098700000-3f052720719abf0aa170Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0001900000-ff91c1653b202db6aabaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0901-1026900000-0829213f2e9d84b63ce3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9228600000-8c458a645354b7ff9a52Spectrum
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 IDHMDB0041200
FooDB IDFDB021099
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4589673
ChEBI IDNot Available
PubChem Compound ID5488120
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.