NP-MRD: Showing NP-Card for dovyalicin E (NP0032386)

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Record Information

Version

2.0

Created at

2021-06-19 23:12:07 UTC

Updated at

2021-06-30 00:01:31 UTC

NP-MRD ID

NP0032386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dovyalicin E

Provided By

JEOL Database JEOL Logo

Description

Dovyalicin E belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. dovyalicin E is found in Dovyalis abyssinica. dovyalicin E was first documented in 2006 (PMID: 16989523). Based on a literature review very few articles have been published on Dovyalicin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101123D          

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M  END


  Mrv1652306202101123D          

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   -1.5002   -0.0728    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.4144    3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.6095    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.4684    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    4.2077    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    4.1606    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.4744    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.8412    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    1.7063    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    4.5549    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.9575   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.0941   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    3.1721   -4.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    5.4114   -4.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    6.5786   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    5.5238   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    2.9532   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    4.0650    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -4.8227   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -4.5829   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -2.3345   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -0.3228   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5389   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0  0  0  0
 23  2  1  0  0  0  0
 27 28  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 28 23  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  8  1  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
 26 27  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  2  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
 24 25  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 24 53  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  6  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])[C@]([H])(N([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-15-9-17-26(22)16-8-7-14-25-23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,28)/t21-/m0/s1

> <INCHI_KEY>
XMSVRBIVBUEBCF-NRFANRHFSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.504

> <EXACT_MASS>
379.225977186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57570245768968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(4S)-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl}benzamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.2885617163333336

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.009059059507848

> <JCHEM_PKA_STRONGEST_BASIC>
7.92497086731685

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
111.84630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(4S)-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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    0.1809    3.5988    0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9672    0.9127    0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.7043   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -3.8333   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -3.7006   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -2.4381   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -1.3080   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.4384   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.1100    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -3.0771    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.5074    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9179    3.4684    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    4.2077    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    4.1606    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1786    2.8412    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    1.7063    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    4.5549    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.9575   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.0941   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    3.1721   -4.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    5.4114   -4.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    6.5786   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    5.5238   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    2.9532   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    4.0650    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -4.8227   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -4.5829   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -2.3345   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -0.3228   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5389   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
 23  2  1  0
 27 28  2  0
  2  3  1  0
  3  4  1  0
 28 23  1  0
  4  5  1  0
 11 12  1  0
 12 13  1  0
 13 20  1  0
 20 21  1  0
 21  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 26 27  1  0
 21 22  2  0
  5  6  1  0
 13 14  1  0
 23 24  2  0
 14 15  2  0
  6  7  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 24 25  1  0
 17 18  1  0
  2  1  2  0
 18 19  2  0
 19 14  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 24 53  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  6
 20 51  1  0
 20 52  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.626  -3.927   1.179  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.786  -2.910   0.510  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.702  -1.934   0.838  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.526  -2.027   2.024  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.842  -1.440   3.262  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.264  -0.035   3.066  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.317   1.030   2.749  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.763   2.142   1.973  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.274   3.310   2.702  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.821   3.194   3.153  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178   2.768   2.076  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.181   3.599   0.882  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.504   3.015  -0.279  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.034   3.706  -1.532  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.020   3.069  -2.304  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.536   3.678  -3.449  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.082   4.937  -3.835  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.118   5.591  -3.072  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.399   4.984  -1.925  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.039   3.087  -0.228  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.633   1.966   0.600  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.967   0.913   0.046  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.981  -2.704  -0.730  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.427  -3.833  -1.350  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.336  -3.701  -2.512  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.556  -2.438  -3.060  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.021  -1.308  -2.443  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.740  -1.438  -1.278  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.825  -1.110   0.253  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.777  -3.077   2.209  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.465  -1.507   1.807  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.019  -2.103   3.557  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.554  -1.434   4.096  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.732   0.257   3.979  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.500  -0.073   2.280  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.762   1.414   3.674  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.142   0.610   2.167  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.918   3.468   3.575  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.392   4.208   2.092  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.513   4.161   3.572  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.757   2.474   3.978  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.179   2.841   2.520  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.055   1.706   1.835  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.115   4.555   1.057  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.218   1.958  -0.361  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.402   2.094  -2.008  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.299   3.172  -4.036  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.486   5.411  -4.725  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.227   6.579  -3.366  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.138   5.524  -1.339  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.449   2.953  -1.240  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.409   4.065   0.090  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.593  -4.823  -0.928  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.757  -4.583  -2.987  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.148  -2.334  -3.966  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.199  -0.323  -2.867  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.118  -0.539  -0.806  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   23    3    1                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8   21    9    7                                                  
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   12   10   42   43                                             
CONECT   12   11   13   44                                                  
CONECT   13   12   20   14   45                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   14   50                                                  
CONECT   20   13   21   51   52                                             
CONECT   21   20    8   22                                                  
CONECT   22   21                                                            
CONECT   23    2   28   24                                                  
CONECT   24   23   25   53                                                  
CONECT   25   26   24   54                                                  
CONECT   26   25   27   55                                                  
CONECT   27   28   26   56                                                  
CONECT   28   27   23   57                                                  
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -1.6260   -3.9271    1.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.9104    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.9343    0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.0267    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.4401    3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.0348    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    1.0298    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    2.1418    1.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.3100    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    3.1942    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    2.7681    2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    3.5988    0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    3.0154   -0.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0339    3.7063   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    3.0693   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    3.6780   -3.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    4.9366   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    5.5912   -3.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    4.9843   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    3.0871   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.9657    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    0.9127    0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.7043   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -3.8333   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -3.7006   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -2.4381   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -1.3080   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.4384   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.1100    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -3.0771    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.5074    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.1034    3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.4340    4.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.2569    3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -0.0728    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.4144    3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.6095    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.4684    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    4.2077    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    4.1606    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.4744    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.8412    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    1.7063    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    4.5549    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.9575   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.0941   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    3.1721   -4.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    5.4114   -4.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    6.5786   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    5.5238   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    2.9532   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    4.0650    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -4.8227   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -4.5829   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -2.3345   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -0.3228   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.5389   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
 23  2  1  0
 27 28  2  0
  2  3  1  0
  3  4  1  0
 28 23  1  0
  4  5  1  0
 11 12  1  0
 12 13  1  0
 13 20  1  0
 20 21  1  0
 21  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 26 27  1  0
 21 22  2  0
  5  6  1  0
 13 14  1  0
 23 24  2  0
 14 15  2  0
  6  7  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 24 25  1  0
 17 18  1  0
  2  1  2  0
 18 19  2  0
 19 14  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 24 53  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  6
 20 51  1  0
 20 52  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉N₃O₂

Average Mass

379.5040 Da

Monoisotopic Mass

379.22598 Da

IUPAC Name

N-{4-[(4S)-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl}benzamide

Traditional Name

N-{4-[(4S)-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl}benzamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])[C@]([H])(N([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-15-9-17-26(22)16-8-7-14-25-23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,28)/t21-/m0/s1

InChI Key

XMSVRBIVBUEBCF-NRFANRHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Dovyalis abyssinica	JEOL database	Rasmussen, B., et al, J. Nat. Prod. 69, 1300 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary amine
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.5	ALOGPS
logP	2.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.85 m³·mol⁻¹	ChemAxon
Polarizability	42.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

17245195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16086546

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rasmussen B, Nkurunziza AJ, Witt M, Oketch-Rabah HA, Jaroszewski JW, Staerk D: Dovyalicin-type spermidine alkaloids from Dovyalis species. J Nat Prod. 2006 Sep;69(9):1300-4. doi: 10.1021/np060204e. [PubMed:16989523 ]
Rasmussen, B., et al. (2006). Rasmussen, B., et al, J. Nat. Prod. 69, 1300 (2006) . J. Nat. Prod..

Showing NP-Card for dovyalicin E (NP0032386)

MOL for NP0032386 (dovyalicin E)

3D MOL for NP0032386 (dovyalicin E)

3D SDF for NP0032386 (dovyalicin E)

3D-SDF for NP0032386 (dovyalicin E)

PDB for NP0032386 (dovyalicin E)

3D PDB for NP0032386 (dovyalicin E)

SMILES for NP0032386 (dovyalicin E)

INCHI for NP0032386 (dovyalicin E)

Structure for NP0032386 (dovyalicin E)

3D Structure for NP0032386 (dovyalicin E)