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Showing NP-Card for Pterogynine (NP0081382)

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Record Information
Version2.0
Created at2022-04-29 02:21:12 UTC
Updated at2022-04-29 02:21:12 UTC
NP-MRD IDNP0081382
Secondary Accession NumbersNone
Natural Product Identification
Common NamePterogynine
DescriptionN,N-bis(3-methylbut-2-en-1-yl)guanidine belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Pterogynine is found in Pterogyne nitens. N,N-bis(3-methylbut-2-en-1-yl)guanidine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0081382 (Pterogynine)


  Mrv1533004231520392D          

 14 13  0  0  0  0            999 V2000
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for NP0081382 (Pterogynine)

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.1490   -0.0432   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.9997   -2.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.7866   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    3.1776   -1.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.2458    0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    0.9816    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4191    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -0.8144    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -2.2333    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.1130   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.9844    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -0.4181    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -0.8383    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -2.2738    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.1224   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    3.7825   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    3.6510   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    1.5589    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.3819    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -1.1168    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -2.5577   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.8440    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -2.3592    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    0.4462   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    0.9937   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -0.3895   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.3971    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.5762    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.1172    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -2.4941    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -2.8645   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -2.4731   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.4550   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.3876   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    0.9907    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  2  3
  7  6  1  0
  6  5  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
  7 20  1  0
  6 18  1  0
  6 19  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
  4 16  1  0
  4 17  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0081382 (Pterogynine)


  Mrv1533004231520392D          

 14 13  0  0  0  0            999 V2000
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCN(CC=C(C)C)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)

> <INCHI_KEY>
LNZWTNFGEROXJJ-UHFFFAOYSA-N

> <FORMULA>
C11H21N3

> <MOLECULAR_WEIGHT>
195.31

> <EXACT_MASS>
195.173547688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.932510011847427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(3-methylbut-2-en-1-yl)guanidine

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.0252386290000004

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.429169993874606

> <JCHEM_POLAR_SURFACE_AREA>
53.11

> <JCHEM_REFRACTIVITY>
74.16449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-bis(3-methylbut-2-en-1-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0081382 (Pterogynine)

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PDB for NP0081382 (Pterogynine)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.160   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0081382 (Pterogynine)
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SMILES for NP0081382 (Pterogynine)
CC(C)=CCN(CC=C(C)C)C(N)=N
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INCHI for NP0081382 (Pterogynine)
InChI=1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H21N3
Average Mass195.3100 Da
Monoisotopic Mass195.17355 Da
IUPAC NameN,N-bis(3-methylbut-2-en-1-yl)guanidine
Traditional NameN,N-bis(3-methylbut-2-en-1-yl)guanidine
CAS Registry NumberNot Available
SMILES
CC(C)=CCN(CC=C(C)C)C(N)=N
InChI Identifier
InChI=1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)
InChI KeyLNZWTNFGEROXJJ-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
Pterogyne nitensPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassGuanidines  
Direct ParentGuanidines  
Alternative Parents
Substituents
  • Guanidine
    • 

  • Carboximidamide
    • 

  • Hydrocarbon derivative
    • 

  • Imine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP1.45ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)12.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.11 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.16 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45268797  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available