Glaudine (CHEM024196)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:33:22 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024196
Identification
Common NameGlaudine
ClassSmall Molecule
DescriptionAlkaloid from Papaver rhoeas (corn poppy) and Papaver somniferum (opium poppy). Glaudine is found in opium poppy.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Methylpapaverrubine bHMDB
O,N-Dimethylpapaverrubine DHMDB
O,N-DimethylporphyroxineHMDB
OreodineHMDB
Chemical FormulaC22H25NO6
Average Molecular Mass399.437 g/mol
Monoisotopic Mass399.168 g/mol
CAS Registry Number5140-40-9
IUPAC Name11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene
Traditional Name11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene
SMILESCOC1OC2C(N(C)CCC3=CC(OC)=C(OC)C=C23)C2=C1C1=C(OCO1)C=C2
InChI IdentifierInChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3
InChI KeySTJFYCWYHROASW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassRhoeadine alkaloids
Sub ClassNot Available
Direct ParentRhoeadine alkaloids
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 Solubility0.17 g/LALOGPS
logP2.45ALOGPS
logP3.09ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)6.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity105.94 m³·mol⁻¹ChemAxon
Polarizability42.85 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-014i-0569000000-8de9b6de91bd1403e8a1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0002900000-73ac94374055232e1de9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0019800000-ba6c686cd69bc60a7e8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-3914000000-f27f4fd3cc3eda4ae35eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0002900000-73ac94374055232e1de9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0019800000-ba6c686cd69bc60a7e8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-3914000000-f27f4fd3cc3eda4ae35eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-9282bcdd007b779725dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00l2-0009000000-8abf8d83cd3dfdf90842Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-3159000000-fd5b6d5f04e44e7ad1f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-9282bcdd007b779725dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00l2-0009000000-8abf8d83cd3dfdf90842Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-3159000000-fd5b6d5f04e44e7ad1f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-c6138b547aa66d817c86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0005900000-e6d693740331434d8548Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00yi-0169000000-fb81aa65a5808dbb92eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-44f04a4b80a5c3b19d09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-6f52bfed4eea3822a1f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0009000000-847561cdb50547360ecdSpectrum
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 IDHMDB0030170
FooDB IDFDB001986
Phenol Explorer IDNot Available
KNApSAcK IDC00025452
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID549958
ChEBI IDNot Available
PubChem Compound ID633491
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.