Alkaloid AQC2 (CHEM031947)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:02:09 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031947
Identification
Common NameAlkaloid AQC2
ClassSmall Molecule
DescriptionAlkaloid AQC2 is an alkaloid AQC2 is an alkaloid from cell cultures of Aspidosperma quebracho-blanco (quebracho)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
AQC2HMDB
Chemical FormulaC19H22N2O3
Average Molecular Mass326.390 g/mol
Monoisotopic Mass326.163 g/mol
CAS Registry Number139955-86-5
IUPAC Name1-ethyl-17-hydroxy-15-oxa-5,18-diazatetracyclo[14.3.1.0⁴,¹².0⁶,¹¹]icosa-4(12),6,8,10,17-pentaen-14-one
Traditional Name1-ethyl-17-hydroxy-15-oxa-5,18-diazatetracyclo[14.3.1.0⁴,¹².0⁶,¹¹]icosa-4(12),6,8,10,17-pentaen-14-one
SMILESCCC12CN=C(O)C(C1)OC(=O)CC1=C(CC2)NC2=CC=CC=C12
InChI IdentifierInChI=1S/C19H22N2O3/c1-2-19-8-7-15-13(12-5-3-4-6-14(12)21-15)9-17(22)24-16(10-19)18(23)20-11-19/h3-6,16,21H,2,7-11H2,1H3,(H,20,23)
InChI KeyYUPRHHFLOLUPFG-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 Parents
Substituents
  • 3-alkylindole
  • Tetrahydropyridine
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Cyclic carboximidic acid
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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 Solubility0.018 g/LALOGPS
logP2.95ALOGPS
logP3.19ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.79ChemAxon
pKa (Strongest Basic)3.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.57 m³·mol⁻¹ChemAxon
Polarizability34.32 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, Positivesplash10-0292-4092000000-251069a2471e83d9dc21Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00si-9037000000-7f7dc0748627f0cbf5b0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-a45f4f548a4b6b92ef98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0029000000-8fef0549a5c7d5538eb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-4900000000-dd46ed22d1b5cb38822aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-419377dfda98f612358bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1569000000-a63f90d04bea762d4204Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6951000000-5037c78b61a55186a962Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-f7a88b7f31f398132ab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0079000000-9a4d0ced20c38ea16376Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1090000000-962f68315f3f933837b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-1e3f5bc546151315fe8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1009000000-c7f5ff0fb90205d84a4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-3091000000-3173ca5f4aca66ea43a9Spectrum
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 IDHMDB0038595
FooDB IDFDB017986
Phenol Explorer IDNot Available
KNApSAcK IDC00002282
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014612
ChEBI ID174384
PubChem Compound ID4486820
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.