NP-MRD: Showing NP-Card for Senepodine A (NP0025432)

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Record Information

Version

1.0

Created at

2021-06-19 17:33:44 UTC

Updated at

2021-06-29 23:50:23 UTC

NP-MRD ID

NP0025432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Senepodine A

Provided By

JEOL Database JEOL Logo

Description

Senepodine A belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. Senepodine A is found in Huperzia miyoshiana, Lycopodium chinense and Selaginella delicatula. It was first documented in 2001 (Morita, H., et al.). Based on a literature review very few articles have been published on Senepodine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119333D          

 65 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119333D          

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    2.5390    0.4386    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.4445    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -0.6166    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.5436    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -2.9020    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -3.0725    3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -4.0080    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.9992    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -3.6457    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -4.2049    3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1576   -2.2528    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -2.6877    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3420    0.0885   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.1279   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0920    3.6658    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    2.9401    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 20 18  1  0  0  0  0
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 17 16  1  0  0  0  0
 10 16  1  0  0  0  0
  4  6  1  0  0  0  0
 24 25  1  0  0  0  0
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  6  7  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 24  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
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  8  9  1  0  0  0  0
 16 48  1  1  0  0  0
  9 20  1  0  0  0  0
 14 15  1  0  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
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  4 32  1  6  0  0  0
 25 64  1  0  0  0  0
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  7 36  1  6  0  0  0
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  1 28  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C2=C(C([H])([H])[C@]3([H])N4[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-18,20-21,23H,5-15H2,1-4H3/t16-,17+,18+,20+,21+,23+/m0/s1

> <INCHI_KEY>
ALCQTKOVSOCZKP-FVBKBYRDSA-N

> <FORMULA>
C23H40N2

> <MOLECULAR_WEIGHT>
344.587

> <EXACT_MASS>
344.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85786972685529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,8aR)-5-{[(4R,6R,8S,9aR)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.768700329333332

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.131350538454583

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
108.79519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8aR)-5-{[(4R,6R,8S,9aR)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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 15 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.503   5.381  -0.880  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.785   4.033  -0.923  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.270   4.217  -0.841  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.521   2.868  -0.818  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.017   3.186  -0.735  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.997   2.018   0.302  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.271   0.722   0.433  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.422   0.162   1.882  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.494  -1.001   2.216  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.823  -0.863   2.509  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.514   0.478   2.624  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.785   0.497   1.792  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.689  -0.663   2.187  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.012  -1.954   1.996  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.956  -3.033   2.305  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.757  -2.047   2.790  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.065  -3.406   2.534  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.381  -3.409   3.026  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.016  -4.789   2.861  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.179  -2.351   2.259  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.682  -0.282  -0.662  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.188  -0.500  -0.720  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.921   0.834  -0.821  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.465   1.809   0.282  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.238   3.136   0.226  0.00  0.00           C+0
HETATM   26  H   UNK     0      -4.292   5.917   0.052  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.587   5.245  -0.954  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.186   6.015  -1.714  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.033   3.554  -1.878  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.015   4.797   0.057  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.935   4.810  -1.701  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.699   2.369  -1.778  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.261   3.545   0.262  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.599   2.314  -0.975  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.258   3.964  -1.457  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.200   0.897   0.310  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.456  -0.146   2.072  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.244   0.969   2.605  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.887   1.319   2.319  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.762   0.650   3.680  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.539   0.439   0.724  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.313   1.444   1.948  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.585  -0.617   1.556  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.018  -0.544   3.227  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.890  -2.902   1.747  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.200  -3.072   3.373  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.568  -4.008   1.995  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.008  -1.999   3.860  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.083  -3.646   1.461  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.614  -4.205   3.048  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.391  -3.160   4.096  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.465  -5.541   3.435  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.024  -5.103   1.812  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.051  -4.785   3.220  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.158  -2.253   2.746  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.367  -2.688   1.233  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.173  -1.241  -0.523  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.342   0.089  -1.637  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.441  -1.128  -1.582  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.525  -1.041   0.172  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.000   0.655  -0.738  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.752   1.259  -1.816  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.757   1.362   1.241  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.092   3.666   1.178  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.314   2.940   0.146  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3   25    1   29                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3    6    5   32                                             
CONECT    5    4   33   34   35                                             
CONECT    6    4    7   24                                                  
CONECT    7    6   21    8   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9   10    8   20                                                  
CONECT   10    9   16   11                                                  
CONECT   11   10   12   39   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   14   12   43   44                                             
CONECT   14   16   13   15                                                  
CONECT   15   14   45   46   47                                             
CONECT   16   17   10   14   48                                             
CONECT   17   18   16   49   50                                             
CONECT   18   20   17   19   51                                             
CONECT   19   18   52   53   54                                             
CONECT   20   18    9   55   56                                             
CONECT   21    7   22   57   58                                             
CONECT   22   21   23   59   60                                             
CONECT   23   24   22   61   62                                             
CONECT   24   25   23    6   63                                             
CONECT   25    2   24   64   65                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -4.5025    5.3807   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    4.0332   -0.9231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2703    4.2169   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    2.8682   -0.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0171    3.1860   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    2.0180    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.7219    0.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4215    0.1616    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -1.0013    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.8629    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    0.4783    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.4970    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -0.6631    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.9540    1.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -3.0329    2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.0472    2.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0645   -3.4065    2.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -3.4094    3.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0165   -4.7889    2.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.3513    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -0.2821   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -0.5001   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    0.8337   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.8087    0.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2378    3.1365    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    5.9170    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865    5.2446   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    6.0154   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    3.5544   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    4.7966    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    4.8097   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    2.3688   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    3.5449    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    2.3142   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.9638   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.8974    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.1458    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.9690    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.3192    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    0.6497    3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.4386    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.4445    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -0.6166    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.5436    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -2.9020    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -3.0725    3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -4.0080    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.9992    3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -3.6457    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -4.2049    3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -3.1598    4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -5.5409    3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -5.1030    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -4.7849    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.2528    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -2.6877    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -1.2413   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.0885   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.1279   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -1.0407    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    0.6551   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.2591   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    1.3624    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    3.6658    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    2.9401    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  9 10  2  0
 20 18  1  0
 18 17  1  0
 17 16  1  0
 10 16  1  0
  4  6  1  0
 24 25  1  0
 24 23  1  0
  6  7  1  0
  7 21  1  0
 21 22  1  0
 10 11  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 22 23  1  0
 18 19  1  0
 24  6  1  0
  4  5  1  0
  7  8  1  0
  2  1  1  0
 24 63  1  1
  8  9  1  0
 16 48  1  1
  9 20  1  0
 14 15  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  6
 25 64  1  0
 25 65  1  0
  7 36  1  6
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
  8 37  1  0
  8 38  1  0
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 20 56  1  0
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 11 39  1  0
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 19 52  1  0
 19 53  1  0
 19 54  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀N₂

Average Mass

344.5870 Da

Monoisotopic Mass

344.31915 Da

IUPAC Name

(7R,8aR)-5-{[(4R,6R,8S,9aR)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline

Traditional Name

(7R,8aR)-5-{[(4R,6R,8S,9aR)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C2=C(C([H])([H])[C@]3([H])N4[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12[H]

InChI Identifier

InChI=1S/C23H40N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-18,20-21,23H,5-15H2,1-4H3/t16-,17+,18+,20+,21+,23+/m0/s1

InChI Key

ALCQTKOVSOCZKP-FVBKBYRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Huperzia miyoshiana	LOTUS Database	35616633
Lycopodium chinense	JEOL database	Morita, H., et al, Tetrahedron Letts. 42, 4199 (2001)
Selaginella delicatula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizine
Quinolizidine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.49	ALOGPS
logP	4.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.8 m³·mol⁻¹	ChemAxon
Polarizability	43.86 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9902371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11727655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morita, H., et al. (2001). Morita, H., et al, Tetrahedron Letts. 42, 4199 (2001). Tetrahedron Lett.

Showing NP-Card for Senepodine A (NP0025432)

MOL for NP0025432 (Senepodine A)

3D MOL for NP0025432 (Senepodine A)

3D SDF for NP0025432 (Senepodine A)

3D-SDF for NP0025432 (Senepodine A)

PDB for NP0025432 (Senepodine A)

3D PDB for NP0025432 (Senepodine A)

SMILES for NP0025432 (Senepodine A)

INCHI for NP0025432 (Senepodine A)

Structure for NP0025432 (Senepodine A)

3D Structure for NP0025432 (Senepodine A)