NP-MRD: Showing NP-Card for Suberedamine A (NP0025809)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:58 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Suberedamine A

Provided By

JEOL Database JEOL Logo

Description

Suberedamine A is found in Suberea species. It was first documented in 2001 (Tsuda, M., et al.). Based on a literature review very few articles have been published on suberedamine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119493D          

 62 63  0  0  0  0            999 V2000
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    2.1137    4.6168    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    4.0065   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 20 21  1  0  0  0  0
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  4  5  2  0  0  0  0
 22 23  1  0  0  0  0
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  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1 35  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025809

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30Br3N3O3/c1-29(2)9-4-10-32-22-18(25)12-16(13-19(22)26)7-8-28-23(30)20(27)14-15-5-6-21(31-3)17(24)11-15/h5-6,11-13,20H,4,7-10,14,27H2,1-3H3,(H,28,30)/t20-/m0/s1

> <INCHI_KEY>
CPOMDHYOIBOZBW-FQEVSTJZSA-N

> <FORMULA>
C23H30Br3N3O3

> <MOLECULAR_WEIGHT>
636.223

> <EXACT_MASS>
632.983731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.93718108181504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl}ethyl)propanamide

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.577002433333332

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29355424890263

> <JCHEM_PKA_STRONGEST_BASIC>
9.28100320998664

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
139.88209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl}ethyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    3.4560    3.0183    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.3114    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    0.9101    5.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.8486   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  7  8  1  0
 27 19  2  0
 19 17  1  0
 17 16  2  0
  8 10  1  0
 19 20  1  0
  6 30  2  0
 20 21  1  0
 10 12  1  0
 21 22  1  0
  4  5  2  0
 22 23  1  0
 12 13  1  0
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 30 31  1  0
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 31  3  2  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
 16 15  1  0
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 17 18  1  0
 15 29  2  0
 27 28  1  0
  5  6  1  0
  8  9  1  0
  4 36  1  0
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 30 62  1  0
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  8 40  1  1
 12 43  1  0
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 26 59  1  0
 26 60  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  9 41  1  0
  9 42  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       0.982  -2.413  -4.981  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.411  -1.262  -4.374  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.236  -1.280  -3.015  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.566  -2.358  -2.188  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.350  -2.290  -0.806  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199  -1.142  -0.225  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.446  -1.071   1.264  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.612  -1.956   1.749  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.902  -1.657   1.058  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.796  -1.773   3.272  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.881  -1.471   4.032  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.089  -2.013   3.691  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.549  -1.727   5.034  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.413  -0.457   5.092  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.764   0.754   4.460  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.287   1.300   3.279  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.643   2.364   2.639  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -4.431   3.045   1.052  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -2.457   2.888   3.165  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.794   3.908   2.528  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.884   3.375   1.549  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.296   4.333   1.412  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.277   3.907   0.315  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.770   2.525   0.442  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.547   2.158  -0.747  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.594   2.341   1.640  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.964   2.384   4.375  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -0.401   3.092   5.190  0.00  0.00          Br+0
HETATM   29  C   UNK     0      -2.609   1.321   5.014  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.526  -0.059  -1.049  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.313  -0.129  -2.430  0.00  0.00           C+0
HETATM   32 Br   UNK     0      -0.796   1.386  -3.472  0.00  0.00          Br+0
HETATM   33  H   UNK     0       0.344  -3.291  -4.842  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.054  -2.222  -6.057  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.996  -2.595  -4.608  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.996  -3.272  -2.584  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.622  -3.143  -0.186  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.627  -0.029   1.559  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.481  -1.359   1.778  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.382  -3.015   1.581  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.761  -1.815   0.057  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.069  -0.651   1.136  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.749  -2.242   2.949  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.688  -1.632   5.705  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.138  -2.588   5.366  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.369  -0.659   4.591  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.660  -0.227   6.136  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.194   0.882   2.847  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.406   3.294   0.590  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.527   2.379   1.836  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.807   4.433   2.376  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.083   5.338   1.184  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.114   4.617   0.288  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.750   4.006  -0.644  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.860   1.110  -0.693  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.441   2.782  -0.865  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.939   2.256  -1.653  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.011   2.499   2.552  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.456   3.018   1.656  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.966   1.311   1.694  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.193   0.910   5.933  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.938   0.849  -0.613  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3   31    2    4                                                  
CONECT    4    5    3   36                                                  
CONECT    5    4    6   37                                                  
CONECT    6   30    7    5                                                  
CONECT    7    8    6   38   39                                             
CONECT    8    7   10    9   40                                             
CONECT    9    8   41   42                                                  
CONECT   10    8   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13   43                                                  
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   29                                                  
CONECT   16   17   15   48                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   27   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   49   50                                             
CONECT   22   21   23   51   52                                             
CONECT   23   22   24   53   54                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   55   56   57                                             
CONECT   26   24   58   59   60                                             
CONECT   27   29   19   28                                                  
CONECT   28   27                                                            
CONECT   29   27   15   61                                                  
CONECT   30    6   31   62                                                  
CONECT   31   30   32    3                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
    0.9824   -2.4127   -4.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -1.2623   -4.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -1.2796   -3.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -2.3576   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.2897   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.1423   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.0712    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -1.9559    1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9016   -1.6566    1.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.7734    3.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.4711    4.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.0128    3.6907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.7269    5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.4572    5.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.7539    4.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    1.2999    3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    2.3639    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    3.0451    1.0524 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570    2.8879    3.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    3.9080    2.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835    3.3753    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    4.3328    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    3.9068    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    2.5251    0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    2.1583   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.3413    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.3839    4.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    3.0921    5.1897 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    1.3206    5.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.0589   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1290   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    1.3864   -3.4720 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.2912   -4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -2.2220   -6.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -2.5946   -4.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -3.2716   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -3.1426   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.0292    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.3588    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -3.0148    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -1.8152    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.6506    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -2.2422    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -1.6315    5.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -2.5878    5.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -0.6592    4.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.2268    6.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    0.8817    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    3.2941    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    2.3786    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    4.4334    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    5.3375    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    4.6168    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    4.0065   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.1096   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    2.7816   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    2.2562   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    2.4988    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.0183    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.3114    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    0.9101    5.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.8486   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  7  8  1  0
 27 19  2  0
 19 17  1  0
 17 16  2  0
  8 10  1  0
 19 20  1  0
  6 30  2  0
 20 21  1  0
 10 12  1  0
 21 22  1  0
  4  5  2  0
 22 23  1  0
 12 13  1  0
 23 24  1  0
 30 31  1  0
 24 25  1  0
 13 14  1  0
 24 26  1  0
 14 15  1  0
 31 32  1  0
 31  3  2  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
 16 15  1  0
 10 11  2  0
  6  7  1  0
 17 18  1  0
 15 29  2  0
 27 28  1  0
  5  6  1  0
  8  9  1  0
  4 36  1  0
  5 37  1  0
 30 62  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  1
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 29 61  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  9 41  1  0
  9 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀Br₃N₃O₃

Average Mass

636.2230 Da

Monoisotopic Mass

632.98373 Da

IUPAC Name

(2S)-2-amino-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl}ethyl)propanamide

Traditional Name

(2S)-2-amino-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl}ethyl)propanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H30Br3N3O3/c1-29(2)9-4-10-32-22-18(25)12-16(13-19(22)26)7-8-28-23(30)20(27)14-15-5-6-21(31-3)17(24)11-15/h5-6,11-13,20H,4,7-10,14,27H2,1-3H3,(H,28,30)/t20-/m0/s1

InChI Key

CPOMDHYOIBOZBW-FQEVSTJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suberea sp.	JEOL database	Tsuda, M., et al, J. Nat. Prod. 64, 980 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Bromobenzene
Aralkylamine
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Ether
Organobromide
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.68	ALOGPS
logP	4.58	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.88 m³·mol⁻¹	ChemAxon
Polarizability	53.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

8659624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10484217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsuda, M., et al. (2001). Tsuda, M., et al, J. Nat. Prod. 64, 980 (2001). J. Nat. Prod..

Showing NP-Card for Suberedamine A (NP0025809)

MOL for NP0025809 (Suberedamine A)

3D MOL for NP0025809 (Suberedamine A)

3D SDF for NP0025809 (Suberedamine A)

3D-SDF for NP0025809 (Suberedamine A)

PDB for NP0025809 (Suberedamine A)

3D PDB for NP0025809 (Suberedamine A)

SMILES for NP0025809 (Suberedamine A)

INCHI for NP0025809 (Suberedamine A)

Structure for NP0025809 (Suberedamine A)

3D Structure for NP0025809 (Suberedamine A)