(+)-Norushinsunine N-oxide (CHEM028514)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:30:49 UTC
Update Date2016-11-09 01:18:42 UTC
Accession NumberCHEM028514
Identification
Common Name(+)-Norushinsunine N-oxide
ClassSmall Molecule
Description(+)-Norushinsunine N-oxide is an alkaloid from Cananga odorata (ylang ylang
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2-Dehydro-a-cyperoneHMDB
1,2-Dehydro-α-cyperoneHMDB
(+)-Eudesma-1,4,11-trien-3-oneHMDB
(4AS-cis)-5,6,7,8-tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4ah)-naphthalenoneHMDB
1,4,11-Eudesmatrien-3-oneHMDB
1,4,11-Selinatrien-3-oneHMDB
Chemical FormulaC18H17NO4
Average Molecular Mass311.332 g/mol
Monoisotopic Mass311.116 g/mol
CAS Registry NumberNot Available
IUPAC Name13-hydroxy-11-methyl-3,5-dioxa-11λ⁵-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-one
Traditional Name13-hydroxy-11-methyl-3,5-dioxa-11λ⁵-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-one
SMILESCN1(=O)CCC2=CC3=C(OCO3)C3=C2C1C(O)C1=CC=CC=C31
InChI IdentifierInChI=1S/C18H17NO4/c1-19(21)7-6-10-8-13-18(23-9-22-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3
InChI KeyPQQSHMZUVWGXSV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxy-7-aporphines. These are aporphines containing a hydroxyl group at the 7-position.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAporphines
Sub ClassHydroxy-7-aporphines
Direct ParentHydroxy-7-aporphines
Alternative Parents
Substituents
  • Hydroxy-7-aporphine
  • Benzoquinoline
  • Phenanthrene
  • Naphthalene
  • Quinoline
  • Tetrahydroisoquinoline
  • Benzodioxole
  • Benzenoid
  • Trialkyl amine oxide
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Trisubstituted n-oxide
  • N-oxide
  • Acetal
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic zwitterion
  • 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 Solubility0.088 g/LALOGPS
logP0.4ALOGPS
logP1.28ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.57 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.05 m³·mol⁻¹ChemAxon
Polarizability32.51 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, Positivesplash10-0017-0090000000-28ec1c65a82594597b1fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-4039000000-47d9a05065c9cb9a1b80Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0029000000-b20de51f96980777ea97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0095000000-9558c50cea58ed1eb01cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-0390000000-17f980b55123a731b792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-5f478af9fe23ca0c0a99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-0ca7b2da4155ee2ac2deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-8069000000-5a2749c549d162cffb6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-4631b5d1b4d93faf70b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-0095000000-3e2ccf94088105534dccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0309-0090000000-ee36a9fef69537f49ce3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-43e89ef889a2eb4f124eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-43e89ef889a2eb4f124eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-43e89ef889a2eb4f124eSpectrum
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 IDHMDB0034489
FooDB IDFDB012978
Phenol Explorer IDNot Available
KNApSAcK IDC00012761
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013723
ChEBI ID174973
PubChem Compound ID13891870
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.