Rhazidigenine Nb-oxide (CHEM024286)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:36:37 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024286
Identification
Common NameRhazidigenine Nb-oxide
ClassSmall Molecule
DescriptionAlkaloid from the bark of Aspidosperma quebracho-blanco (quebracho).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC19H26N2O2
Average Molecular Mass314.422 g/mol
Monoisotopic Mass314.199 g/mol
CAS Registry Number26066-43-3
IUPAC Name15-ethyl-4-hydroxy-1λ⁵,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9,11-tetraen-1-one
Traditional Name15-ethyl-4-hydroxy-1λ⁵,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9,11-tetraen-1-one
SMILESCCC12CCCN(=O)(C1)CCC1(O)C(CC2)=NC2=CC=CC=C12
InChI IdentifierInChI=1S/C19H26N2O2/c1-2-18-9-5-12-21(23,14-18)13-11-19(22)15-6-3-4-7-16(15)20-17(19)8-10-18/h3-4,6-7,22H,2,5,8-14H2,1H3
InChI KeyDJKWUXVCQNIASK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative ParentsNot Available
SubstituentsNot Available
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 Solubility0.0048 g/LALOGPS
logP1.14ALOGPS
logP2.27ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)4.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.47 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity93.67 m³·mol⁻¹ChemAxon
Polarizability35.6 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-3090000000-93b2706be53f8d31b0caSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0abc-5019000000-c7d2a9521cb54585ca8dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0029000000-3271da94beecea51bddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0097000000-563a76e9e789673e300dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rt-3090000000-eba1e5f21f03078f453dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-9ec7f43edf268d1a67e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-38020eba632877a56c12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-8009000000-d782505b1fafc7ea19e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-8ebfdf36fd662de1b511Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0094000000-036dadeb31cdb5aa6837Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-1090000000-8153fc2f71bb70c5d576Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-87a82976945f1e7b5af7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-87a82976945f1e7b5af7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-87a82976945f1e7b5af7Spectrum
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 IDHMDB0030263
FooDB IDFDB002091
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID544464
ChEBI IDNot Available
PubChem Compound ID626805
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.