N-Methyl-14-O-demethylepiporphyroxine (CHEM024197)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:33:24 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024197
Identification
Common NameN-Methyl-14-O-demethylepiporphyroxine
ClassSmall Molecule
DescriptionN-Methyl-14-O-demethylepiporphyroxine is an alkaloid from Papaver somniferum (opium poppy
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Glycerol tri-a-eleostearateHMDB
Tri-a-eleostearoylglycerolHMDB
Alkaloid a4HMDB
Chemical FormulaC20H21NO6
Average Molecular Mass371.384 g/mol
Monoisotopic Mass371.137 g/mol
CAS Registry Number18361-67-6
IUPAC Name17-methoxy-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-11,16-diol
Traditional Name17-methoxy-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-11,16-diol
SMILESCOC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1
InChI IdentifierInChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3
InChI KeyDPRSKEMBOBQDJV-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 Parents
Substituents
  • Rhoeadine-skeleton
  • Benzazepine
  • Benzopyran
  • Isochromane
  • 2-benzopyran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Azepine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Tertiary aliphatic amine
  • Hemiacetal
  • Tertiary amine
  • Azacycle
  • Ether
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organopnictogen compound
  • Amine
  • 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 Solubility1.37 g/LALOGPS
logP1.66ALOGPS
logP2.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.06ChemAxon
pKa (Strongest Basic)5.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.62 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity96.7 m³·mol⁻¹ChemAxon
Polarizability38.79 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, Positivesplash10-0udi-0948000000-00e8f85ff31ddc53d034Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ufr-1090550000-f61af1feaa5b85f1f3d4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-3c5e15c1d773a911db1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0009000000-890c6f3c12dce6a22d9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-4922000000-82d8e09eb5fd784db729Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-93d4491b49d0c6ad72a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0019000000-131e9b19e2ae65f8aaefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vp-6498000000-074f5481774e64813e0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-e8c3c11ee0a59cbca6a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-54572ca245f9fa254c42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0289000000-8e653a96f98872ff7ccfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-75f594a97642babc547bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-b3bdaf6bdbcdb22e04aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-0019000000-656ebc7d7ef963ce220cSpectrum
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 IDHMDB0030171
FooDB IDFDB001987
Phenol Explorer IDNot Available
KNApSAcK IDC00055112
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013155
ChEBI ID175773
PubChem Compound ID78385284
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.