Np mrd loader

Showing NP-Card for gamma-Coniceine (NP0051123)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-27 22:32:46 UTC
Updated at2022-04-27 22:32:46 UTC
NP-MRD IDNP0051123
Secondary Accession NumbersNone
Natural Product Identification
Common Namegamma-Coniceine
Description6-Propyl-2,3,4,5-tetrahydropyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 6-Propyl-2,3,4,5-tetrahydropyridine is a very strong basic compound (based on its pKa). gamma-Coniceine is found in Aloe ballyi , Aloe ballyii, Aloe deltoideodonta, Aloe descoingsii, Aloe gariepensis, Aloe gillilandii, Aloe globuligemma, Aloe gracilicaulis, Aloe ibitiensis, Aloe krapholiana, Aloe ortholopha, Aloe ruspoliana, Aloe ruspolina, Aloe sabaea, Aloe viguieri, Conium maculatum , Cynodon dactylon , Melissa officinalis , Pimpinella acuminata, Sarracenia alata, Sarracenia flava, Sarracenia leucophylla, Sarracenia minor, Sarracenia oreophila, Sarracenia psittacina, Sarracenia purpurea , Sarracenia rubra and Semnostachya menglaensis. 6-Propyl-2,3,4,5-tetrahydropyridine is a potentially toxic compound.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051123 (gamma-Coniceine)


  Mrv0541 08291401182D          

  9  9  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
Download

3D MOL for NP0051123 (gamma-Coniceine)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6371   -0.2572    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.2927    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.6156   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.0590   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    0.2296   -1.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.7694   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.1037   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.5431    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.1822    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.1665    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    0.0786   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.3530    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    1.2632   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.4864    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.8246   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.6057    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.8521   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    0.6258   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.6562   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.8432    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -1.6033    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.5317    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    1.2874    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.1312    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for NP0051123 (gamma-Coniceine)


  Mrv0541 08291401182D          

  9  9  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=NCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3

> <INCHI_KEY>
PQSOVRNZJIENNW-UHFFFAOYSA-N

> <FORMULA>
C8H15N

> <MOLECULAR_WEIGHT>
125.2114

> <EXACT_MASS>
125.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.79195970576485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-propyl-2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.1592935283333334

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.68244214865595

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
39.872800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-coniceine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0051123 (gamma-Coniceine)

Download
PDB for NP0051123 (gamma-Coniceine)
HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5    6    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0051123 (gamma-Coniceine)
Download
SMILES for NP0051123 (gamma-Coniceine)
CCCC1=NCCCC1
Download
INCHI for NP0051123 (gamma-Coniceine)
InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
Download
View in JSmol
Synonyms
ValueSource
2,3,4,5-tetrahydro-6-PropylpyridineMeSH
g-ConiceineGenerator
Γ-coniceineGenerator
Chemical FormulaC8H15N
Average Mass125.2114 Da
Monoisotopic Mass125.12045 Da
IUPAC Name6-propyl-2,3,4,5-tetrahydropyridine
Traditional Namegamma-coniceine
CAS Registry NumberNot Available
SMILES
CCCC1=NCCCC1
InChI Identifier
InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
InChI KeyPQSOVRNZJIENNW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aloe ballyiPlant
Aloe ballyiiPlant
Aloe deltoideodontaPlant
Aloe descoingsiiPlant
Aloe gariepensisPlant
Aloe gillilandiiPlant
Aloe globuligemmaPlant
Aloe gracilicaulisPlant
Aloe ibitiensisPlant
Aloe krapholianaPlant
Aloe ortholophaPlant
Aloe ruspolianaPlant
Aloe ruspolinaPlant
Aloe sabaeaPlant
Aloe viguieriPlant
Conium maculatumPlant
Cynodon dactylonPlant
Melissa officinalis L.Plant
Pimpinella acuminataPlant
Sarracenia alataPlant
Sarracenia flavaPlant
Sarracenia leucophyllaPlant
Sarracenia minorPlant
Sarracenia oreophilaPlant
Sarracenia psittacinaPlant
Sarracenia purpureaPlant
Sarracenia rubraPlant
Semnostachya menglaensis-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassHydropyridines  
Direct ParentTetrahydropyridines  
Alternative Parents
Substituents
  • Tetrahydropyridine
    • 

  • Ketimine
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.54ALOGPS
logP2.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.87 m³·mol⁻¹ChemAxon
Polarizability15.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00002030  
Chemspider IDNot Available
KEGG Compound IDC10138  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442632  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available