Conessine (CHEM018687)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:27:25 UTC
Update Date2026-04-15 17:32:03 UTC
Accession NumberCHEM018687
Identification
Common NameConessine
ClassSmall Molecule
DescriptionA steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ConessinumChEBI
NeriineChEBI
RoquessineChEBI
WrightineKegg
Conessine dihydrobromide, (3beta)-isomerMeSH
Chemical FormulaC24H40N2
Average Molecular Mass356.598 g/mol
Monoisotopic Mass356.319 g/mol
CAS Registry Number546-06-5
IUPAC Name(1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-18-en-16-amine
Traditional Nameconessine
SMILES[H][C@@]1(C)N(C)C[C@]23CC[C@@]4([H])[C@@]([H])(CC=C5C[C@]([H])(CC[C@]45C)N(C)C)[C@]2([H])CC[C@]13[H]
InChI IdentifierInChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
InChI KeyGPLGAQQQNWMVMM-MYAJQUOBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as conanine-type alkaloids. These are alkaloids with a structure based on the conanine skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal alkaloids
Direct ParentConanine-type alkaloids
Alternative Parents
Substituents
  • Conanine skeleton
  • Azasteroid
  • Azaspirodecane
  • Alkaloid or derivatives
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • 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 Solubility0.0031 g/LALOGPS
logP4.49ALOGPS
logP4.03ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)10.53ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity111.75 m³·mol⁻¹ChemAxon
Polarizability45.55 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0109000000-ae2e0444ac04d48b2e66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1649000000-fd560f317c64b7533e45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3985000000-0499607a5350a4ed7380Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-dcc32162a38991141eacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-792b48a202df15be228dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6049000000-36ee21103143f08a8775Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00002243
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkConessine
Chemspider IDNot Available
ChEBI ID27965
PubChem Compound ID441082
Kegg Compound IDC06545
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15413865
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18683917
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20161899
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21834632
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23758861