NP-MRD: Showing NP-Card for Tokaradine C (NP0025409)

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Record Information

Version

1.0

Created at

2021-06-19 17:32:41 UTC

Updated at

2021-06-29 23:50:21 UTC

NP-MRD ID

NP0025409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tokaradine C

Provided By

JEOL Database JEOL Logo

Description

Tokaradine C is found in Pseudoceratina purpurea. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119323D          

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     RDKit          3D

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  7  6  2  0  0  0  0
 10 11  2  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
 23 22  2  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
  6  4  1  0  0  0  0
 20 21  1  0  0  0  0
 22 49  1  0  0  0  0
  6 28  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 40  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C(Br)=C(OC([H])([H])[H])C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-3-2-8-21-9-4-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)/b6-5+

> <INCHI_KEY>
BLVNHVOZLUNYRJ-AATRIKPKSA-N

> <FORMULA>
C17H25Br2N3O2

> <MOLECULAR_WEIGHT>
463.214

> <EXACT_MASS>
461.031353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.601552357706495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4085486223333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1257325191123

> <JCHEM_PKA_STRONGEST_BASIC>
10.28923283818648

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
106.5372

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.4567   -4.1822   -6.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -4.5796   -5.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -3.8621   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.6823   -3.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624   -2.0088   -4.4474 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9627   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -2.4274   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.6165   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -2.1284    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.2873    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.6877    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.1197    0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.7828    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.5145    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.0254    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    0.3201   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.8147   -1.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.1943   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.8103   -3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.2920   -4.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.1408   -4.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -3.6200   -2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -4.3421   -3.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -5.9830   -3.8938 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -3.1289   -6.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -4.3637   -6.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -4.7860   -7.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -1.0431   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.5400   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -3.1938    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.0678   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.6643    2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    1.8052    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.5567    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    1.0205    2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    2.1086    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.8841    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    0.5113   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -0.7631   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.8255   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.8852   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.3549   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.9003   -3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.6229   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    0.8204   -5.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.5092   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.4285   -5.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -1.3464   -4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -3.9915   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
  4  3  2  0
 12 13  1  0
  3 23  1  0
 13 14  1  0
  3  2  1  0
 14 15  1  0
 22  7  1  0
  2  1  1  0
 17 16  1  0
 16 15  1  0
  4  5  1  0
  7  8  1  0
 23 24  1  0
  7  6  2  0
 10 11  2  0
  8  9  2  0
 17 18  1  0
 23 22  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  6  4  1  0
 20 21  1  0
 22 49  1  0
  6 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 40  1  0
 16 38  1  0
 16 39  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  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      -3.457  -4.182  -6.376  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.020  -4.580  -5.124  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.468  -3.862  -4.093  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.077  -2.682  -3.648  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -5.662  -2.009  -4.447  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -3.529  -1.963  -2.580  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.385  -2.427  -1.920  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.816  -1.617  -0.836  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.221  -2.128   0.253  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.673  -1.287   1.344  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.713  -1.688   2.501  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.087  -0.120   0.941  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.571   0.783   1.854  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.072   0.515   1.928  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.889   1.025   0.733  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.640   0.320  -0.607  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.430   0.815  -1.281  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.301   0.194  -2.611  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.116   0.810  -3.361  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.014   0.292  -4.795  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.275  -1.141  -4.845  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.792  -3.620  -2.352  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.340  -4.342  -3.418  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -1.509  -5.983  -3.894  0.00  0.00          Br+0
HETATM   25  H   UNK     0      -3.662  -3.129  -6.593  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.378  -4.364  -6.410  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.926  -4.786  -7.159  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.009  -1.043  -2.249  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.927  -0.540  -0.942  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.168  -3.194   0.447  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.063   0.068  -0.050  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.130   0.664   2.850  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.372   1.805   1.518  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.261  -0.557   2.070  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.457   1.020   2.823  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.750   2.109   0.624  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.948   0.884   0.985  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.510   0.511  -1.249  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.576  -0.763  -0.451  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.522   1.825  -1.403  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.153  -0.885  -2.495  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.216   0.355  -3.194  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.238   1.900  -3.406  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.816   0.623  -2.814  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.833   0.820  -5.296  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.903   0.509  -5.353  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.400  -1.429  -5.815  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.153  -1.346  -4.371  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.893  -3.991  -1.863  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   28                                                  
CONECT    7   22    8    6                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   30                                                  
CONECT   10   12   11    9                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14   32   33                                             
CONECT   14   13   15   34   35                                             
CONECT   15   14   16   36   37                                             
CONECT   16   17   15   38   39                                             
CONECT   17   16   18   40                                                  
CONECT   18   17   19   41   42                                             
CONECT   19   18   20   43   44                                             
CONECT   20   19   21   45   46                                             
CONECT   21   20   47   48                                                  
CONECT   22    7   23   49                                                  
CONECT   23    3   24   22                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
   -3.4567   -4.1822   -6.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -4.5796   -5.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -3.8621   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.6823   -3.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624   -2.0088   -4.4474 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9627   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -2.4274   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.6165   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -2.1284    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.2873    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.6877    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.1197    0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.7828    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.5145    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.0254    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    0.3201   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.8147   -1.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.1943   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.8103   -3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.2920   -4.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.1408   -4.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -3.6200   -2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -4.3421   -3.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -5.9830   -3.8938 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -3.1289   -6.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -4.3637   -6.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -4.7860   -7.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -1.0431   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.5400   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -3.1938    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.0678   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.6643    2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    1.8052    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.5567    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    1.0205    2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    2.1086    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.8841    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    0.5113   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -0.7631   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.8255   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.8852   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.3549   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.9003   -3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.6229   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    0.8204   -5.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.5092   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.4285   -5.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -1.3464   -4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -3.9915   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
  4  3  2  0
 12 13  1  0
  3 23  1  0
 13 14  1  0
  3  2  1  0
 14 15  1  0
 22  7  1  0
  2  1  1  0
 17 16  1  0
 16 15  1  0
  4  5  1  0
  7  8  1  0
 23 24  1  0
  7  6  2  0
 10 11  2  0
  8  9  2  0
 17 18  1  0
 23 22  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  6  4  1  0
 20 21  1  0
 22 49  1  0
  6 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
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 14 35  1  0
 15 36  1  0
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 21 47  1  0
 21 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₁₇H₂₅Br₂N₃O₂

Average Mass

463.2140 Da

Monoisotopic Mass

461.03135 Da

IUPAC Name

(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

Traditional Name

(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C(Br)=C(OC([H])([H])[H])C(Br)=C1[H]

InChI Identifier

InChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-3-2-8-21-9-4-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)/b6-5+

InChI Key

BLVNHVOZLUNYRJ-AATRIKPKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD containing TFA, 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
Pseudoceratina purpurea	JEOL database	Fusetani, N., et al, Tetrahedron 57, 7507 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.68	ALOGPS
logP	2.41	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	10.29	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.54 m³·mol⁻¹	ChemAxon
Polarizability	41.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

10478620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21776133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Authors unspecified: Ovarian, Fallopian Tube, and Primary Peritoneal Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:26389336 ]
Authors unspecified: Informal Caregivers in Cancer: Roles, Burden, and Support (PDQ(R)): Health Professional Version. 2002. [PubMed:26389284 ]
Authors unspecified: Neuroblastoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389278 ]
Authors unspecified: Late Effects of Treatment for Childhood Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389273 ]
Kottakota SK, Benton M, Evangelopoulos D, Guzman JD, Bhakta S, McHugh TD, Gray M, Groundwater PW, Marrs EC, Perry JD, Harburn JJ: Versatile routes to marine sponge metabolites through benzylidene rhodanines. Org Lett. 2012 Dec 21;14(24):6310-3. doi: 10.1021/ol303057a. Epub 2012 Dec 12. [PubMed:23234337 ]
Fusetani, N., et al. (2001). Fusetani, N., et al, Tetrahedron 57, 7507 (2001). Tetrahedron.

Showing NP-Card for Tokaradine C (NP0025409)

MOL for NP0025409 (Tokaradine C)

3D MOL for NP0025409 (Tokaradine C)

3D SDF for NP0025409 (Tokaradine C)

3D-SDF for NP0025409 (Tokaradine C)

PDB for NP0025409 (Tokaradine C)

3D PDB for NP0025409 (Tokaradine C)

SMILES for NP0025409 (Tokaradine C)

INCHI for NP0025409 (Tokaradine C)

Structure for NP0025409 (Tokaradine C)

3D Structure for NP0025409 (Tokaradine C)