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Showing Compound (+)-Setoclavine (FDB011466)

Record Information
Version1.0
Creation date2010-04-08 22:09:39 UTC
Update date2019-11-26 03:04:57 UTC
Primary IDFDB011466
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-Setoclavine
Description(+)-Setoclavine belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines (+)-Setoclavine has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make (+)-setoclavine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on (+)-Setoclavine.
CAS Number519-12-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.69 g/LALOGPS
logP2.46ALOGPS
logP1.91ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area39.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity77.38 m³·mol⁻¹ChemAxon
Polarizability28.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H18N2O
IUPAC name4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol
InChI IdentifierInChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3
InChI KeyBGVUWLLRNRBDAY-UHFFFAOYSA-N
Isomeric SMILESCN1CC(C)(O)C=C2C1CC1=CNC3=CC=CC2=C13
Average Molecular Weight254.3269
Monoisotopic Molecular Weight254.141913208
Classification
Description Belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassErgoline and derivatives
Sub ClassClavines and derivatives
Direct ParentClavines and derivatives
Alternative Parents
Substituents
  • Clavine skeleton
  • Indoloquinoline
  • Benzoquinoline
  • Pyrroloquinoline
  • Quinoline
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Isoindole or derivatives
  • Aralkylamine
  • Benzenoid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(+)-Setoclavine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0hg2-0960000000-a258fb3f8d3b853ab45eSpectrum
Predicted GC-MS(+)-Setoclavine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-044s-9853000000-7b0ce80c89dc5cc97b2cSpectrum
Predicted GC-MS(+)-Setoclavine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-30c14cfe0f9ae8a090b82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0290000000-66faa9210ffee7edd2d72015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w94-2950000000-32d955b298fe6889b5272015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-30c14cfe0f9ae8a090b82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0290000000-66faa9210ffee7edd2d72015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w94-2950000000-32d955b298fe6889b5272015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-6bdd0f31da928ffe53322015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0190000000-222dde205b6249f338a62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-1960000000-a3d30f18f30589d83c062015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-6bdd0f31da928ffe53322015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0190000000-222dde205b6249f338a62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-1960000000-a3d30f18f30589d83c062015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-6955ca0e1ca8673198f82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0090000000-4b4af1a5793adbea82582021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0290000000-ac68b921aef4f9ef83002021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-db42f24495243cc2cf4f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0190000000-9a7cb96ec217ba2247fc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-0930000000-d5ecf6c44a878799b9262021-09-24View Spectrum
NMRNot Available
ChemSpider ID8236438
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10060886
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33428
CRC / DFC (Dictionary of Food Compounds) IDGPB27-E:GPB29-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011215
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
Processing...
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