NP-MRD: Showing NP-Card for Aeruginosin KB676 (NP0014072)

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Record Information

Version

2.0

Created at

2021-01-05 23:19:54 UTC

Updated at

2021-07-15 17:16:17 UTC

NP-MRD ID

NP0014072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin KB676

Provided By

NPAtlas

Description

Aeruginosin KB676 is found in Microcystis sp. Aeruginosin KB676 was first documented in 2015 (PMID: 25884445). Based on a literature review very few articles have been published on Aeruginosin KB676.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

101104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107003D          

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 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 23 14  1  0  0  0  0
 33 28  1  0  0  0  0
 46 40  1  0  0  0  0
 22 16  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
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 49100  1  0  0  0  0
 49101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29-,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
VUIOUJILJQINJJ-VDVPGJEISA-N

> <FORMULA>
C37H52N6O6

> <MOLECULAR_WEIGHT>
676.859

> <EXACT_MASS>
676.394833418

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.76011537973466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6355803688770663

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.523291040793737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50109987453171

> <JCHEM_PKA_STRONGEST_BASIC>
11.899512616213466

> <JCHEM_POLAR_SURFACE_AREA>
192.31000000000003

> <JCHEM_REFRACTIVITY>
199.48790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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  1 50  1  0
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 10 66  1  0
 11 67  1  0
 14 68  1  6
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 19 76  1  6
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 22 80  1  6
 26 81  1  1
 27 82  1  0
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 31 86  1  0
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 33 88  1  0
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 37 90  1  6
 38 91  1  0
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 42 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 48 99  1  0
 49100  1  0
 49101  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.219   4.599   1.223  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.152   3.338   2.046  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.928   3.044   2.807  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.176   2.502   2.077  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.114   1.284   2.873  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.269   0.043   2.163  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.322  -0.510   1.241  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.149   0.218  -0.043  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.125  -0.424  -0.954  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.758  -0.487  -0.357  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.878  -1.108  -1.321  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.452  -1.289  -1.011  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.144  -0.870   0.100  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.597  -1.898  -1.973  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.707  -3.465  -1.841  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.252  -3.934  -2.904  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.051  -5.065  -2.316  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.236  -5.510  -3.095  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.691  -4.432  -4.022  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.015  -4.585  -4.425  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.531  -3.085  -3.324  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.100  -2.724  -3.185  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.799  -1.777  -2.071  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.771  -0.987  -1.489  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.947  -1.034  -2.082  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.751  -0.114  -0.352  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.939  -0.844   0.982  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.248  -1.540   1.065  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.398  -0.993   1.570  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.563  -1.734   1.610  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.612  -3.037   1.147  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.460  -3.593   0.638  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.305  -2.837   0.608  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.915   0.825  -0.418  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.821   2.145   0.036  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.721   2.553   0.527  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.939   3.095  -0.025  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.911   2.489  -0.867  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.619   3.249   1.336  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.721   4.242   1.179  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.969   3.873   0.775  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.990   4.824   0.644  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.760   6.142   0.917  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.767   7.113   0.794  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.499   6.514   1.325  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.496   5.589   1.455  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.471  -0.683   2.410  0.00  0.00           C+0
HETATM   48  N   UNK     0      -8.915  -0.690   3.629  0.00  0.00           N+0
HETATM   49  N   UNK     0      -9.189  -1.378   1.433  0.00  0.00           N+0
HETATM   50  H   UNK     0      -5.936   5.467   1.870  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.245   4.787   0.852  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.487   4.588   0.399  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.139   2.909   3.896  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.431   2.124   2.395  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.231   3.894   2.724  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.053   2.739   1.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.117   1.184   3.416  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.847   1.307   3.716  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.323  -0.699   1.749  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.658  -1.550   0.974  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.772   1.246   0.137  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.102   0.215  -0.608  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.400  -1.474  -1.229  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.046   0.107  -1.923  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.798  -1.177   0.533  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.378   0.503  -0.020  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.210  -1.442  -2.244  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.026  -1.729  -3.053  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.348  -3.653  -0.810  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.742  -3.774  -1.986  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.325  -4.228  -3.794  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.351  -5.941  -2.200  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.333  -4.837  -1.247  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.066  -5.877  -2.435  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.925  -6.422  -3.690  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.043  -4.434  -4.918  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.526  -5.185  -3.835  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.136  -2.381  -3.909  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.993  -3.225  -2.333  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.739  -2.234  -4.094  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.904   0.536  -0.268  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.103  -1.543   1.136  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.905  -0.076   1.758  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.390  -0.001   1.929  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.483  -1.329   2.005  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.542  -3.581   1.197  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.519  -4.622   0.280  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.432  -3.333   0.197  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.779   0.445  -0.815  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.680   4.074  -0.449  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.318   1.718  -0.402  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.901   3.626   2.060  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.100   2.289   1.582  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.222   2.837   0.540  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.968   4.494   0.321  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.884   7.582  -0.083  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.325   7.572   1.545  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.495   5.897   1.783  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.778  -1.184   3.922  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.847  -0.863   0.817  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.057  -2.404   1.331  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56                                                  
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   47                                                  
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   61   62                                             
CONECT    9    8   10   63   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23   68                                             
CONECT   15   14   16   69   70                                             
CONECT   16   15   17   22   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   21   76                                             
CONECT   20   19   77                                                       
CONECT   21   19   22   78   79                                             
CONECT   22   21   23   16   80                                             
CONECT   23   22   24   14                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   84                                                  
CONECT   30   29   31   85                                                  
CONECT   31   30   32   86                                                  
CONECT   32   31   33   87                                                  
CONECT   33   32   28   88                                                  
CONECT   34   26   35   89                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   90                                             
CONECT   38   37   91                                                       
CONECT   39   37   40   92   93                                             
CONECT   40   39   41   46                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   43   95                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   96                                                       
CONECT   45   43   46   97                                                  
CONECT   46   45   40   98                                                  
CONECT   47    6   48   49                                                  
CONECT   48   47   99                                                       
CONECT   49   47  100  101                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  208    0
END

RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -6.2187    4.5995    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    3.3376    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    3.0439    2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1762    2.5024    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135    1.2840    2.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    0.0426    2.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -0.5104    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    0.2183   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -0.4239   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -0.4866   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -1.1083   -1.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.2886   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.8703    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -1.8975   -1.9733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7071   -3.4646   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -3.9345   -2.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0507   -5.0653   -2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -5.5099   -3.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -4.4321   -4.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150   -4.5855   -4.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -3.0853   -3.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.7245   -3.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7987   -1.7769   -2.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.9865   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -1.0338   -2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.1136   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9389   -0.8436    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.5399    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.9933    1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -1.7344    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -3.0373    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -3.5933    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -2.8371    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    0.8253   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    2.1453    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    2.5533    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    3.0945   -0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9110    2.4894   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    3.2492    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    4.2424    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    3.8734    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    4.8242    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    6.1420    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    7.1129    0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    6.5139    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    5.5891    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4712   -0.6827    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9146   -0.6895    3.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1890   -1.3778    1.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    5.4667    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455    4.7875    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    4.5885    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    2.9091    3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    2.1237    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    3.8942    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0528    2.7392    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    1.1840    3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    1.3070    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.6989    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582   -1.5496    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    1.2458    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1021    0.2150   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.4743   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    0.1067   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.1765    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.5034   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -1.4421   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -1.7293   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -3.6526   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -3.7743   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -4.2278   -3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9252   -6.4220   -3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5256   -5.1851   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -2.3806   -3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -3.2255   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -2.2340   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.5364   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -1.5434    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.0755    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.0011    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -1.3288    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -3.5814    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -4.6215    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -3.3329    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.4450   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    4.0745   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    1.7177   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    3.6255    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.2894    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    2.8373    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678    4.4935    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843    7.5819   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    7.5718    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    5.8968    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7776   -1.1836    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8468   -0.8628    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0569   -2.4040    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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 49100  1  0
 49101  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,6S,7as)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₇H₅₂N₆O₆

Average Mass

676.8590 Da

Monoisotopic Mass

676.39483 Da

IUPAC Name

(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydro-1H-indole-2-carboxamide

Traditional Name

(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-N-{4-[N-(3-methylbut-2-en-1-yl)carbamimidamido]butyl}-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)=CCN(CCCCNC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](O)CC1=CC=C(O)C=C1)C(N)=N

InChI Identifier

InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29-,30+,31-,32-,33+/m0/s1

InChI Key

VUIOUJILJQINJJ-VDVPGJEISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microcystis sp.	NPAtlas	25884445

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	2.07	ALOGPS
logP	1.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	192.31 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	199.49 m³·mol⁻¹	ChemAxon
Polarizability	75.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA027448

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

Not Available

METLIN ID

Not Available

PubChem Compound

146683772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Elkobi-Peer S, Carmeli S: New prenylated aeruginosin, microphycin, anabaenopeptin and micropeptin analogues from a Microcystis bloom material collected in Kibbutz Kfar Blum, Israel. Mar Drugs. 2015 Apr 15;13(4):2347-75. doi: 10.3390/md13042347. [PubMed:25884445 ]

Showing NP-Card for Aeruginosin KB676 (NP0014072)

MOL for NP0014072 (Aeruginosin KB676)

3D MOL for NP0014072 (Aeruginosin KB676)

3D SDF for NP0014072 (Aeruginosin KB676)

3D-SDF for NP0014072 (Aeruginosin KB676)

PDB for NP0014072 (Aeruginosin KB676)

3D PDB for NP0014072 (Aeruginosin KB676)

SMILES for NP0014072 (Aeruginosin KB676)

INCHI for NP0014072 (Aeruginosin KB676)

Structure for NP0014072 (Aeruginosin KB676)

3D Structure for NP0014072 (Aeruginosin KB676)