Back to Compounds

Showing Compound Somniferine (FDB017975)

Record Information
Version1.0
Creation date2010-04-08 22:13:25 UTC
Update date2015-07-21 06:24:29 UTC
Primary IDFDB017975
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSomniferine
DescriptionSomniferine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review a significant number of articles have been published on Somniferine.
CAS Number117611-63-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.9ALOGPS
logP2.27ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.46ChemAxon
pKa (Strongest Basic)10.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity168.7 m³·mol⁻¹ChemAxon
Polarizability64.03 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC36H36N2O7
IUPAC name(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one
InChI IdentifierInChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1
InChI KeyJQGBUIZIHWUPHT-CSVNJIPGSA-N
Isomeric SMILES[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O
Average Molecular Weight608.6802
Monoisotopic Molecular Weight608.252251516
Classification
Description Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassMorphinans
Sub ClassNot Available
Direct ParentMorphinans
Alternative Parents
Substituents
  • Morphinan
  • Phenanthrene
  • Isoquinolone
  • Tetralin
  • Coumaran
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Aralkylamine
  • Piperidine
  • Benzenoid
  • Tertiary alcohol
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSomniferine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0hmo-1059050000-2f57f40446b1f1d11c1fSpectrum
Predicted GC-MSSomniferine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9087017000-cc25f9b2763f8a3c6948Spectrum
Predicted GC-MSSomniferine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSomniferine, "Somniferine,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000059000-b7c45cbc737bbc3b55362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-1025094000-351fd2bd0dfd8761a11d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-1193020000-f06cfbe4ccbfd010f2f82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000019000-2e5786d77490545d9ebe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0023098000-d68e1f5229f71c7538122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p6-1031090000-374cdeeff9686fd62b7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-52ae4ab7ac14162b9ddc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0001019000-f541c9d4c49a0a4a60412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07cv-0091022000-0501938284791dec26372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000009000-a141eea0aef68823616a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000009000-e23ba326e9df38721e252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0084019000-44a355f754fef86c98e62021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38585
CRC / DFC (Dictionary of Food Compounds) IDLDD37-O:LDD37-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
Showing 0 to 0 of 0 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference