Solanidine (CHEM028032)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:10:24 UTC
Update Date2016-11-09 01:18:35 UTC
Accession NumberCHEM028032
Identification
Common NameSolanidine
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-SolanidineChEBI
(22R,25S)-SolanidanineChEBI
(22R,25S)-SolanidineChEBI
(2S,4AR,4BS,6as,6BR,7S,7ar,10S,12as,13as,13BS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-2-olChEBI
(3beta)-Solanid-5-en-3-olChEBI
3-beta-Solanid-5-en-3-olChEBI
Solanid-5-en-3-beta-olChEBI
SolanidinChEBI
SolatubinChEBI
SolatubineChEBI
(3b)-Solanid-5-en-3-olGenerator
(3Β)-solanid-5-en-3-olGenerator
3-b-Solanid-5-en-3-olGenerator
3-Β-solanid-5-en-3-olGenerator
Solanid-5-en-3-b-olGenerator
Solanid-5-en-3-β-olGenerator
Solanid-5-en-3beta-olHMDB
Solanid-5-en-3b-olHMDB
Solanid-5-en-3β-olHMDB
22R,25S-SolanidanineHMDB
22R,25S-SolanidineHMDB
3-b-Solanid-5-en-3-ol(9CL)HMDB
3-beta-Solanid-5-en-3-ol(9CL)HMDB
Solanid-5-en-3-olHMDB
Solanid-5-en-3-ol (acd/name 4.0)HMDB
Solanid-5-en-3.beta.-olHMDB
Solanid-5-en-3beta-ol(8ci)HMDB
Chemical FormulaC27H43NO
Average Molecular Mass397.636 g/mol
Monoisotopic Mass397.334 g/mol
CAS Registry Number80-78-4
IUPAC Name(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-ol
Traditional Namesolanidine
SMILESCC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12
InChI IdentifierInChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3
InChI KeyJVKYZPBMZPJNAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal alkaloids
Direct ParentSolanidines and derivatives
Alternative Parents
Substituents
  • Solanidane skeleton
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-beta-hydroxysteroid
  • 3-beta-hydroxy-delta-5-steroid
  • Azasteroid
  • Delta-5-steroid
  • Alkaloid or derivatives
  • Indolizidine
  • N-alkylpyrrolidine
  • Piperidine
  • Cyclic alcohol
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0004 g/LALOGPS
logP4.93ALOGPS
logP4.88ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)18.2ChemAxon
pKa (Strongest Basic)12.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity120.86 m³·mol⁻¹ChemAxon
Polarizability50.43 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-0119000000-09758005bcbc04782ff4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udl-1213900000-9122bd157f18325b320bSpectrum
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, Positivesplash10-001j-0009000000-5b0fb24be88683d068b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0139000000-911def26f967b66af0faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wti-1159000000-e91adb85d8cc7c4803c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-b7424d5bd5a12fdf98d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-68f4c5d2355e9a863c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003u-5009000000-1267a2feb79a6babccfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-9adef56b5a2ae287a34cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-9adef56b5a2ae287a34cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0009000000-7801b00b472dd0fa1ecaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-99dc14115be2ec86a844Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0139000000-2f8e89fdf0e2e16b8222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-5921000000-d4f1d4372fb415196928Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-5910000000-da12df0b66b01e498980Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0003236
FooDB IDFDB012098
Phenol Explorer IDNot Available
KNApSAcK IDC00002261
BiGG IDNot Available
BioCyc IDCPD-9217
METLIN ID3517
PDB IDNot Available
Wikipedia LinkSolanidine
Chemspider ID59150
ChEBI ID28374
PubChem Compound ID65727
Kegg Compound IDC06543
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16724197
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23640901
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26996020
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=29524520
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=31814043
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=32252270
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=32270168
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=32587595
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=33099112
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=4007882
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=6686191
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7135998
13. FARHI LE, EDWARDS AW, HOMMA T: Determination of dissolved N2 in blood by gas chromatography and (a-A)N2 difference. J Appl Physiol. 1963 Jan;18:97-106.
14. Harvey MH, McMillan M, Morgan MR, Chan HW: Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. Hum Toxicol. 1985 Mar;4(2):187-94.