NP-MRD: Showing NP-Card for strychnos (NP0284859)

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Record Information

Version

2.0

Created at

2022-09-09 12:45:38 UTC

Updated at

2022-09-09 12:45:38 UTC

NP-MRD ID

NP0284859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

strychnos

Description

Strychnine 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. Anticonvulsants such as phenobarbital or diazepam are administered to control convulsions, along with muscle relaxants such as dantrolene to combat muscle rigidity. Strychnine acts as an antagonist at the inhibitory or strychnine-sensitive glycine receptor, a ligand-gated chloride channel in the spinal cord and the brain. Treatment of strychnine poisoning involves an oral application of an activated charcoal infusion to absorb any poison within the digestive tract that has not yet been absorbed into the blood. Strychnine is a plant toxin most commonly found in the seeds of the Strychnine tree (Strychnos nux-vomica L.). Strychnine is a very strong basic compound (based on its pKa). Strychnine is a potentially toxic compound. It is used as a pesticide, particularly for killing small vertebrates such as birds and rodents. Strychnine causes muscular convulsions of increasing intensity and frequency and eventually death through asphyxia or sheer exhaustion. strychnos is found in Strychnos axillaris, Strychnos icaja, Strychnos ignatii, Strychnos lucida, Strychnos nux-vomica and Strychnos panamensis. Strychnine causes muscular convulsions and eventually death through asphyxia or sheer exhaustion.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241205412D          

 25 31  0  0  0  0            999 V2000
    2.8502   -4.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

     RDKit          3D

 47 53  0  0  0  0  0  0  0  0999 V2000
    1.5622   -3.5773    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -2.7545    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -3.0636   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.9843    0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8404   -1.9025   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -1.3242    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.1236    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    0.8689    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    2.1931    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.3370    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    1.9087    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.8217    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.7637    0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3025    0.5654   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.3862   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    0.8662   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7777   -1.3735   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -0.7987   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.5034   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.5115   -0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9414   -0.6937   -0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812    0.2544   -1.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9500    1.3672   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.8299   -0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7160   -3.1279   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -4.0658    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -2.2405    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -1.9219    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -1.2948   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    0.5873    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    2.9507   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    2.5410    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    1.5801    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.7701    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    1.1625    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -0.1206    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.4408   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.5739   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -0.8858   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9611   -0.2555    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.2917   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    2.2592   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.1551   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.6845   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 20  2  1  0
 14 19  1  0
 22  4  1  0
 23  8  1  0
 25 10  1  0
 21 13  1  0
 14 13  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  1
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 25 47  1  6
 24 45  1  0
 24 46  1  0
 23 44  1  6
 22 43  1  1
 21 42  1  6
 18 41  1  0
 17 40  1  0
 16 39  1  0
 15 38  1  0
M  END


  Mrv0541 02241205412D          

 25 31  0  0  0  0            999 V2000
    2.8502   -4.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=CC=CC=C61

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

> <INCHI_KEY>
QMGVPVSNSZLJIA-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O2

> <MOLECULAR_WEIGHT>
334.4116

> <EXACT_MASS>
334.168127958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78897331005339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9265213356666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177592

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
strychnos

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.320  -7.752   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.146  -6.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.691  -6.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.655  -5.319   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.221  -5.242   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.269  -4.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.982  -2.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.743  -1.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.811  -0.108   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.139  -0.190   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.533   0.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.692  -1.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.688  -2.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.027  -1.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.727  -1.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.617  -2.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.881  -4.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.359  -3.887   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.457  -5.107   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.022  -4.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.658  -5.196   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.414  -4.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.535  -2.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.899  -2.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.143  -3.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   25                                             
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16    4   18                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18    2   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   13   20                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   62    0
END

View in JSmol

Synonyms

Value	Source
Strychnine nitrate	MeSH
Nitrate, strychnine	MeSH

Chemical Formula

C₂₁H₂₂N₂O₂

Average Mass

334.4116 Da

Monoisotopic Mass

334.16813 Da

IUPAC Name

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

Traditional Name

strychnos

CAS Registry Number

Not Available

SMILES

O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=CC=CC=C61

InChI Identifier

InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

InChI Key

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

Molecular Framework

Aromatic 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	1.68	ALOGPS
logP	0.93	ChemAxon
logS	-2.3	ALOGPS
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	35.79 Å³	ChemAxon
Number of Rings	7	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Strychnine

METLIN ID

Not Available

PubChem Compound

5304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for strychnos (NP0284859)

MOL for NP0284859 (strychnos)

3D MOL for NP0284859 (strychnos)

3D SDF for NP0284859 (strychnos)

3D-SDF for NP0284859 (strychnos)

PDB for NP0284859 (strychnos)

3D PDB for NP0284859 (strychnos)

SMILES for NP0284859 (strychnos)

INCHI for NP0284859 (strychnos)

Structure for NP0284859 (strychnos)

3D Structure for NP0284859 (strychnos)