NP-MRD: Showing NP-Card for C-curarine (NP0050856)

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Record Information

Version

2.0

Created at

2022-04-27 22:15:57 UTC

Updated at

2022-04-27 22:15:57 UTC

NP-MRD ID

NP0050856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-curarine

Description

C-Curarine I 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. C-curarine is found in Strychnos divaricans, Strychnos froesii, Strychnos mittschelichii and Strychnos solimoensana. Based on a literature review very few articles have been published on C-Curarine I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200152D          

 45 56  0  0  1  0            999 V2000
    1.9745    1.1102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3614    1.7611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9338    2.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    2.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5291    3.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0849    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7610    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7819   -0.3661    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.6194   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 19 18  1  1  0  0  0
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 21 20  1  1  0  0  0
  1 21  1  0  0  0  0
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  1 24  1  0  0  0  0
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 22 29  1  6  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 41 44  1  6  0  0  0
 12 45  1  1  0  0  0
  2 45  1  1  0  0  0
M  CHG  2  22   1  41   1
M  END

     RDKit          3D

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 17 63  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
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M  CHG  2   5   1  25   1
M  END


  Mrv1652304282200152D          

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    4.1650    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    2.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5291    3.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0849    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7610    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7819   -0.3661    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.6194   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    4.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3479    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5370    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    4.6907    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -1.6088    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  6  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 41 44  1  6  0  0  0
 12 45  1  1  0  0  0
  2 45  1  1  0  0  0
M  CHG  2  22   1  41   1
M  END
> <DATABASE_ID>
NP0050856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2C5=C(C=CC=C5)[C@]56CC[N@@+]7(C)C\C(=C\C)[C@H](C[C@@H]57)C5=CN(C7=C3C=CC=C7)[C@]41O[C@@]265

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1

> <INCHI_KEY>
DWELRYDMYVJVSL-TUHIATKQSA-N

> <FORMULA>
C40H44N4O

> <MOLECULAR_WEIGHT>
596.818

> <EXACT_MASS>
596.350414893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.08283590135008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2^{13,16}.1^{8,12}.0^{1,9}.0^{2,7}.0^{9,28}.0^{11,19}.0^{11,26}.0^{15,19}.0^{20,25}.0^{32,35}]nonatriaconta-2(7),3,5,12(39),20(25),21,23,27-octaene-16,32-diium

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
-2.3882521326101562

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114069983829549

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
204.19029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2^{13,16}.1^{8,12}.0^{1,9}.0^{2,7}.0^{9,28}.0^{11,19}.0^{11,26}.0^{15,19}.0^{20,25}.0^{32,35}]nonatriaconta-2(7),3,5,12(39),20(25),21,23,27-octaene-16,32-diium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.686   2.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.541   3.287   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.610   4.619   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.109   4.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.155   2.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.512   2.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.821   2.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.775   4.404   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.418   5.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.342   6.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.815   6.548   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.523   5.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.988   6.068   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.025   4.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.400   3.432   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.084   3.667   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.751   2.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.646   2.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.290   0.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.420   0.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.932   0.735   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.326  -0.683   0.000  0.00  0.00           N+1
HETATM   23  C   UNK     0       4.890  -0.329   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.096   1.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.021  -1.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.533  -0.964   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.694  -1.894   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.114  -1.297   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.961  -2.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.306   2.187   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.837   2.349   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.463   3.756   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.557   5.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.772   7.562   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.649   7.953   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.741   8.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.002   9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.915  11.045   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.445  10.875   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.636  10.042   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -1.640   8.756   0.000  0.00  0.00           N+1
HETATM   42  C   UNK     0      -3.003   7.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.604   6.351   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.679   9.892   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.529   4.494   0.000  0.00  0.00           O+0
CONECT    1    2    5   21   24                                             
CONECT    2    1    3   18   45                                             
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   16   45                                             
CONECT   13   12   14   34   43                                             
CONECT   14   13   15   33                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2   19                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20    1   22                                                  
CONECT   22   21   23   25   29                                             
CONECT   23   22   24                                                       
CONECT   24   23    1                                                       
CONECT   25   22   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   22                                                            
CONECT   30   15   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   14                                                       
CONECT   34   13   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   11   37                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   34   42   44                                             
CONECT   42   41   43                                                       
CONECT   43   42   13                                                       
CONECT   44   41                                                            
CONECT   45   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₄O

Average Mass

596.8180 Da

Monoisotopic Mass

596.35041 Da

IUPAC Name

(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2^{13,16}.1^{8,12}.0^{1,9}.0^{2,7}.0^{9,28}.0^{11,19}.0^{11,26}.0^{15,19}.0^{20,25}.0^{32,35}]nonatriaconta-2(7),3,5,12(39),20(25),21,23,27-octaene-16,32-diium

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2C5=C(C=CC=C5)[C@]56CC[N@@+]7(C)C\C(=C\C)[C@H](C[C@@H]57)C5=CN(C7=C3C=CC=C7)[C@]41O[C@@]265

InChI Identifier

InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1

InChI Key

DWELRYDMYVJVSL-TUHIATKQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 divaricans	Plant	KNApSAcK
Strychnos froesii	Plant	KNApSAcK
Strychnos mittschelichii	Plant	KNApSAcK
Strychnos solimoensana	Plant	KNApSAcK

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
Curan skeleton
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Indolizidine
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Organic salt
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:3253 )
Indole alkaloids (C09144 )

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	2.11	ALOGPS
logP	-2.4	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	204.19 m³·mol⁻¹	ChemAxon
Polarizability	68.08 Å³	ChemAxon
Number of Rings	12	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

C00001711

Chemspider ID

4444743

KEGG Compound ID

C09144

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for C-curarine (NP0050856)

MOL for NP0050856 (C-curarine)

3D MOL for NP0050856 (C-curarine)

3D SDF for NP0050856 (C-curarine)

3D-SDF for NP0050856 (C-curarine)

PDB for NP0050856 (C-curarine)

3D PDB for NP0050856 (C-curarine)

SMILES for NP0050856 (C-curarine)

INCHI for NP0050856 (C-curarine)

Structure for NP0050856 (C-curarine)

3D Structure for NP0050856 (C-curarine)