NP-MRD: Showing NP-Card for piptanthine (NP0031113)

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Record Information

Version

2.0

Created at

2021-06-19 22:17:10 UTC

Updated at

2021-06-29 23:59:30 UTC

NP-MRD ID

NP0031113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

piptanthine

Provided By

JEOL Database JEOL Logo

Description

piptanthine is found in Bowdichia virgilioides , Connarus paniculatus, Ormosia jamaicensis, Ormosia ormondii, Ormosia semicastrata, Piptanthus nanus, Podopetalum ormondii, Templetonia retusa, Tephrosia abbottiae, Tephrosia leiocarpa, Tephrosia madrensis, Tephrosia nitens, Tephrosia quercetorum and Tephrosia watsoniana. piptanthine was first documented in 2005 (Le, P. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100173D          

 58 62  0  0  0  0            999 V2000
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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100173D          

 58 62  0  0  0  0            999 V2000
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   -2.3791    3.0481   -2.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5052   -0.7538   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.7739   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -2.0262   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4819   -1.1836    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.5652   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6239    2.1288   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3072   -0.9665    4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.7108    4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8969    5.1849   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  0  0  0  0
  7 15  1  0  0  0  0
 22  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9 14  1  0  0  0  0
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  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 20 15  1  0  0  0  0
 13 43  1  0  0  0  0
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 22 23  1  0  0  0  0
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  5  4  1  6  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  6  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
  7 33  1  6  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  9 36  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]12C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]13[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
YUKCLPPRYNXRAF-MILMJNAHSA-N

> <FORMULA>
C20H35N3

> <MOLECULAR_WEIGHT>
317.521

> <EXACT_MASS>
317.283098139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43151069705314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,9R,10S)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.4254148443333343

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.462457246786597

> <JCHEM_POLAR_SURFACE_AREA>
27.299999999999997

> <JCHEM_REFRACTIVITY>
95.38999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,9R,10S)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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    1.2876    2.0837    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0
 20 15  1  0
 13 43  1  0
 14 44  1  6
 22 23  1  0
 22 56  1  0
  5  4  1  6
 23 57  1  0
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  2 26  1  0
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  3 28  1  0
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  4 30  1  6
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  7 33  1  6
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 10 37  1  0
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  9 36  1  1
  6 31  1  0
  6 32  1  0
  8 34  1  0
  8 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.038   4.366  -2.257  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.379   3.048  -2.938  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.568   1.910  -2.324  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.743   1.843  -0.789  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.912   0.687  -0.090  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.415  -0.683  -0.613  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.736  -1.816   0.162  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.780  -1.782  -0.133  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.442  -0.428   0.167  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.886  -0.389  -0.357  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.516   0.969  -0.053  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.639   2.115  -0.552  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.267   2.034  -0.044  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.630   0.755  -0.420  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.052  -1.722   1.676  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.515  -2.110   1.984  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.807  -2.030   3.480  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.428  -0.659   4.028  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.990  -0.296   3.656  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.697  -0.404   2.223  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.221   0.731   1.446  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.436   3.151  -0.181  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.210   4.249  -0.748  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.003   4.646  -2.492  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.682   5.162  -2.645  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.173   3.117  -4.012  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.450   2.839  -2.828  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.516   2.063  -2.590  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.887   0.972  -2.790  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.805   1.639  -0.590  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.195  -0.802  -1.680  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.505  -0.754  -0.520  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.119  -2.774  -0.213  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.928  -2.026  -1.193  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.286  -2.573   0.435  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.521  -0.315   1.255  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.482  -1.184   0.107  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.901  -0.565  -1.440  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.664   1.066   1.030  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.506   1.029  -0.517  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.624   2.129  -1.649  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.075   3.069  -0.236  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.288   2.084   0.978  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.712   0.668  -1.513  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.416  -2.465   2.178  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.218  -1.457   1.455  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.708  -3.131   1.635  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.237  -2.806   4.006  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.868  -2.228   3.666  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.537  -0.658   5.119  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.121   0.097   3.641  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.307  -0.967   4.195  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.755   0.711   4.021  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.801   1.650   1.871  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.309   0.798   1.581  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.427   3.314  -0.307  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.270   4.115  -0.500  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.897   5.185  -0.273  0.00  0.00           H+0
CONECT    1   23    2   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4   22    3    5   30                                             
CONECT    5   21   14    6    4                                             
CONECT    6    5    7   31   32                                             
CONECT    7   15    8    6   33                                             
CONECT    8    9    7   34   35                                             
CONECT    9   10   14    8   36                                             
CONECT   10   11    9   37   38                                             
CONECT   11   12   10   39   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   14   12   43                                                  
CONECT   14   13    5    9   44                                             
CONECT   15    7   16   20   45                                             
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   48   49                                             
CONECT   18   17   19   50   51                                             
CONECT   19   18   20   52   53                                             
CONECT   20   21   19   15                                                  
CONECT   21   20    5   54   55                                             
CONECT   22    4   23   56                                                  
CONECT   23    1   22   57   58                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
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   -2.3791    3.0481   -2.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7432    1.8431   -0.7890 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4501    2.8394   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    2.0633   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8052    1.6390   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -0.8024   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.7538   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.7739   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -2.0262   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.5730    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.3149    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.1836    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.5652   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    1.0662    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.0293   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    2.1288   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    3.0687   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    2.0837    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.6683   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -2.4652    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -1.4572    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -3.1309    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.8057    4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.2281    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -0.6576    5.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.0971    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.9665    4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.7108    4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.6502    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    0.7983    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    3.3145   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    4.1146   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    5.1849   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  0
 20 21  1  0
 21  5  1  0
  7 15  1  0
 22  4  1  0
  1  2  1  0
  2  3  1  0
 13 14  1  0
 14  5  1  0
  3  4  1  0
 15 16  1  0
 16 17  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
 17 18  1  0
  9 14  1  0
 18 19  1  0
 19 20  1  0
  6  5  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
 20 15  1  0
 13 43  1  0
 14 44  1  6
 22 23  1  0
 22 56  1  0
  5  4  1  6
 23 57  1  0
 23 58  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
 15 45  1  1
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
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 19 53  1  0
 21 54  1  0
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  7 33  1  6
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  1
  6 31  1  0
  6 32  1  0
  8 34  1  0
  8 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₅N₃

Average Mass

317.5210 Da

Monoisotopic Mass

317.28310 Da

IUPAC Name

(1S,2S,7R,9R,10S)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

Traditional Name

(1S,2S,7R,9R,10S)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

CAS Registry Number

Not Available

SMILES

[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]12C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]13[H])C2([H])[H]

InChI Identifier

InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m1/s1

InChI Key

YUKCLPPRYNXRAF-MILMJNAHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bowdichia virgilioides	Plant	KNApSAcK
Connarus paniculatus	JEOL database	Le, P. M., et al, Magn. Reson. Chem. 43, 283 (2005)
Ormosia jamaicensis	Plant	KNApSAcK
Ormosia ormondii	LOTUS Database	35616633
Ormosia semicastrata	Plant	KNApSAcK
Piptanthus nanus	Plant	KNApSAcK
Podopetalum ormondii	Plant	KNApSAcK
Templetonia retusa	Plant	KNApSAcK
Tephrosia abbottiae	Plant	KNApSAcK
Tephrosia leiocarpa	Plant	KNApSAcK
Tephrosia madrensis	Plant	KNApSAcK
Tephrosia nitens	Plant	KNApSAcK
Tephrosia quercetorum	Plant	KNApSAcK
Tephrosia watsoniana	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.38	ALOGPS
logP	2.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	10.46	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	27.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.39 m³·mol⁻¹	ChemAxon
Polarizability	38.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Le, P. M., et al. (2005). Le, P. M., et al, Magn. Reson. Chem. 43, 283 (2005). Mag. Reson. Chem..

Showing NP-Card for piptanthine (NP0031113)

MOL for NP0031113 (piptanthine)

3D MOL for NP0031113 (piptanthine)

3D SDF for NP0031113 (piptanthine)

3D-SDF for NP0031113 (piptanthine)

PDB for NP0031113 (piptanthine)

3D PDB for NP0031113 (piptanthine)

SMILES for NP0031113 (piptanthine)

INCHI for NP0031113 (piptanthine)

Structure for NP0031113 (piptanthine)

3D Structure for NP0031113 (piptanthine)