NP-MRD: Showing NP-Card for bis(strychnine) (NP0239516)

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Record Information

Version

2.0

Created at

2022-09-06 23:08:13 UTC

Updated at

2022-09-06 23:08:14 UTC

NP-MRD ID

NP0239516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(strychnine)

Description

Bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]Tetracosa-2,4,6,14-tetraen-9-one) belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. bis(strychnine) is found in Strychnos axillaris, Strychnos icaja, Strychnos ignatii, Strychnos lucida, Strychnos nux-vomica and Strychnos wallichiana. Based on a literature review very few articles have been published on bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]Tetracosa-2,4,6,14-tetraen-9-one).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201082D          

 50 62  0  0  1  0            999 V2000
    0.5639   -2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4591    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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  9 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 25 72  1  1
 24 70  1  0
 24 71  1  0
 23 69  1  1
 22 68  1  1
 21 67  1  6
 18 66  1  0
 17 65  1  0
 16 64  1  0
 15 63  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 31 76  1  0
 31 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 50 94  1  6
 49 92  1  0
 49 93  1  0
 48 91  1  6
 47 90  1  6
 46 89  1  1
 43 88  1  0
 42 87  1  0
 41 86  1  0
 40 85  1  0
M  END


  Mrv1652309072201082D          

 50 62  0  0  1  0            999 V2000
    0.5639   -2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0392   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3041    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -0.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7615   -0.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1772    0.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6441    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    1.1060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2712   -2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -1.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6681   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    0.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0114    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7236    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4448   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0159   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   -0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.2353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9458   -0.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5301    0.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0632    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.1060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 13 21  1  0  0  0  0
 22 21  1  6  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 10 25  1  0  0  0  0
 13 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 46 45  1  1  0  0  0
 38 46  1  0  0  0  0
 47 46  1  6  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
 33 48  1  0  0  0  0
 48 49  1  6  0  0  0
 50 49  1  6  0  0  0
 35 50  1  0  0  0  0
 38 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61

> <INCHI_IDENTIFIER>
InChI=1S/2C21H22N2O2/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h2*1-5,13,16-17,19-20H,6-11H2/t2*13-,16-,17-,19-,20-,21+/m00/s1

> <INCHI_KEY>
GTRCTFIFSLYKHF-JELCRSPPSA-N

> <FORMULA>
C42H44N4O4

> <MOLECULAR_WEIGHT>
668.838

> <EXACT_MASS>
668.336255913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85780104072157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one)

> <JCHEM_LOGP>
0.9265213356666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177592

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.5077

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one)

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       1.053  -4.436   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.225  -3.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.339  -3.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.230  -1.935   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.807  -2.044   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.877  -0.887   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.590   0.686   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.299   1.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.544   3.205   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.851   3.413   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.727   3.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.735   2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.989   1.069   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.434   0.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.764   1.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.102   0.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.110  -1.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.780  -1.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.443  -1.132   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.988  -1.732   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.182  -0.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.421  -0.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.197   0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.202   1.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.172   2.065   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.440  -4.436   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.612  -3.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.048  -3.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.157  -1.935   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.580  -2.044   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.510  -0.887   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.797   0.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.088   1.654   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.843   3.205   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      13.536   3.413   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      15.114   3.857   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.122   2.600   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.376   1.069   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.821   0.408   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.151   1.185   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.489   0.422   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.497  -1.118   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.167  -1.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.830  -1.132   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      15.375  -1.732   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      14.569  -0.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.966  -0.626   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.190   0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.185   1.386   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.215   2.065   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21   25                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19    2   21                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22    8   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   10   13                                                  
CONECT   26   27                                                            
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46   50                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   27   46                                                  
CONECT   46   45   38   47                                                  
CONECT   47   46   29   48                                                  
CONECT   48   47   33   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   35   38                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₄N₄O₄

Average Mass

668.8380 Da

Monoisotopic Mass

668.33626 Da

IUPAC Name

bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one)

Traditional Name

bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one)

CAS Registry Number

Not Available

SMILES

O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61

InChI Identifier

InChI=1S/2C21H22N2O2/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h2*1-5,13,16-17,19-20H,6-11H2/t2*13-,16-,17-,19-,20-,21+/m00/s1

InChI Key

GTRCTFIFSLYKHF-JELCRSPPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos axillaris	LOTUS Database	35616633
Strychnos icaja	LOTUS Database	35616633
Strychnos ignatii	LOTUS Database	35616633
Strychnos lucida	LOTUS Database	35616633
Strychnos nux-vomica	LOTUS Database	35616633
Strychnos wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Quinolidine
Indolizidine
Indole or derivatives
Aralkylamine
Piperidinone
Delta-lactam
Benzenoid
N-alkylpyrrolidine
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	0.93	ChemAxon
pKa (Strongest Acidic)	17.24	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.51 m³·mol⁻¹	ChemAxon
Polarizability	35.86 Å³	ChemAxon
Number of Rings	14	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163190000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis(strychnine) (NP0239516)

MOL for NP0239516 (bis(strychnine))

3D MOL for NP0239516 (bis(strychnine))

3D SDF for NP0239516 (bis(strychnine))

3D-SDF for NP0239516 (bis(strychnine))

PDB for NP0239516 (bis(strychnine))

3D PDB for NP0239516 (bis(strychnine))

SMILES for NP0239516 (bis(strychnine))

INCHI for NP0239516 (bis(strychnine))

Structure for NP0239516 (bis(strychnine))

3D Structure for NP0239516 (bis(strychnine))