NP-MRD: Showing NP-Card for (+)-asperginulin A (NP0020867)

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Record Information

Version

2.0

Created at

2021-01-06 06:12:35 UTC

Updated at

2021-07-15 17:34:48 UTC

NP-MRD ID

NP0020867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-asperginulin A

Provided By

NPAtlas

Description

(+)-asperginulin A is found in Aspergillus. (+)-asperginulin A was first documented in 2019 (PMID: 31762277).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107543D          

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M  END


  Mrv1652307042107543D          

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 45 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
 49 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C1=C(\C([H])=C2/N([H])C(=O)[C@]34N(C2=O)C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])C([H])([H])N3C(=O)\C(N([H])C(=O)[C@@]423)=C(/[H])C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2N1[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H42N6O4/c1-7-39(3,4)33-25(23-13-9-11-15-29(23)43-33)21-31-35(49)47-19-17-27-28-18-20-48-36(50)32(46-38(52)42(28,48)41(27,47)37(51)45-31)22-26-24-14-10-12-16-30(24)44-34(26)40(5,6)8-2/h7-16,21-22,27-28,43-44H,1-2,17-20H2,3-6H3,(H,45,51)(H,46,52)/b31-21-,32-22-/t27-,28-,41+,42+/m0/s1

> <INCHI_KEY>
QQFNACLTCVRIER-IXVQTHJESA-N

> <FORMULA>
C42H42N6O4

> <MOLECULAR_WEIGHT>
694.836

> <EXACT_MASS>
694.326753856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.2842949283575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5Z,10S,11S,16Z)-5,16-bis({[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene})-4,7,14,17-tetraazapentacyclo[9.7.0.0^{1,14}.0^{2,7}.0^{2,10}]octadecane-3,6,15,18-tetrone

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.283446602

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.009317782499418

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.402439734480788

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27818521260974516

> <JCHEM_POLAR_SURFACE_AREA>
130.39999999999998

> <JCHEM_REFRACTIVITY>
201.39219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5Z,10S,11S,16Z)-5,16-bis({[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene})-4,7,14,17-tetraazapentacyclo[9.7.0.0^{1,14}.0^{2,7}.0^{2,10}]octadecane-3,6,15,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1  2  2  3
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 37 39  1  0
 37 40  1  6
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 48 43  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  5 61  1  0
  7 62  1  0
  9 63  1  0
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 12 66  1  0
 15 67  1  0
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 21 69  1  1
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 27 74  1  1
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 28 76  1  0
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 34 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
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 40 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 49 94  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      -2.017   2.235  -3.422  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.079   2.091  -2.644  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.969   2.525  -1.205  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.536   2.284  -0.789  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.222   4.017  -1.196  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.928   1.849  -0.327  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.863   2.400   0.417  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.561   1.466   1.106  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.604   1.476   1.980  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.116   0.315   2.515  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.578  -0.919   2.176  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.528  -0.944   1.299  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.014   0.226   0.762  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.982   0.456  -0.142  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.138  -0.475  -0.842  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.381  -1.374  -0.279  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.299  -1.532   1.121  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.473  -2.580   1.645  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.659  -2.882   2.839  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.447  -3.299   0.865  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.356  -4.792   1.211  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.044  -5.504  -0.076  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206  -4.512  -1.162  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.773  -3.358  -0.520  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.583  -2.330  -1.063  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.654  -2.188  -2.326  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.927  -4.538   1.954  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.827  -4.438   3.436  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.072  -3.014   3.772  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.114  -2.288   2.530  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.346  -0.905   2.232  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.011  -0.037   3.100  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.946  -0.446   0.984  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.225   0.789   0.673  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.819   1.258  -0.575  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.967   2.054  -0.598  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.797   2.508   0.572  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.032   3.355   1.536  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.409   1.345   1.312  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.928   3.341   0.057  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.759   4.595  -0.341  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.244   2.374  -1.872  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.313   1.810  -2.658  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.140   1.844  -4.027  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.062   1.170  -4.571  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.168   0.473  -3.774  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.341   0.439  -2.410  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.417   1.112  -1.874  0.00  0.00           C+0
HETATM   49  N   UNK     0       2.287  -1.515   0.068  0.00  0.00           N+0
HETATM   50  C   UNK     0       2.016  -2.858   0.438  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.697  -3.780  -0.009  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.907  -3.144   1.370  0.00  0.00           C+0
HETATM   53  H   UNK     0      -2.034   1.942  -4.459  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.079   2.654  -3.063  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.975   1.670  -3.072  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.434   2.190   0.311  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.953   3.184  -1.072  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.148   1.435  -1.345  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.799   4.503  -2.106  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.322   4.263  -1.187  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.812   4.505  -0.295  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.096   3.426   0.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.052   2.411   2.271  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.940   0.317   3.205  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.953  -1.845   2.574  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.059  -1.883   0.988  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.119  -0.435  -1.942  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.804  -0.902   1.796  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.198  -5.173   1.789  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.786  -6.343  -0.150  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.944  -6.010  -0.053  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.914  -4.970  -1.911  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.688  -4.282  -1.767  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.821  -5.092   1.569  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.633  -5.123   3.849  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.108  -4.873   3.858  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.407  -2.575   4.544  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.090  -2.989   4.286  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.989   1.544   1.427  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.564   4.318   1.785  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.904   2.854   2.516  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.044   3.660   1.169  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.785   1.003   2.137  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.724   0.541   0.605  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.366   1.723   1.770  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.942   2.929  -0.005  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.744   4.983  -0.270  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.591   5.156  -0.704  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.053   2.969  -2.226  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.845   2.393  -4.663  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.939   1.202  -5.623  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.325  -0.055  -4.193  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.682  -0.084  -1.748  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.745  -1.291  -0.839  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3   59   60   61                                             
CONECT    6    3    7   14                                                  
CONECT    7    6    8   62                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   63                                                  
CONECT   10    9   11   64                                                  
CONECT   11   10   12   65                                                  
CONECT   12   11   13   66                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   67                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   68                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   52                                             
CONECT   21   20   22   27   69                                             
CONECT   22   21   23   70   71                                             
CONECT   23   22   24   72   73                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   16                                                  
CONECT   26   25                                                            
CONECT   27   21   28   52   74                                             
CONECT   28   27   29   75   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   52                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   49                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   83   84   85                                             
CONECT   40   37   41   86                                                  
CONECT   41   40   87   88                                                  
CONECT   42   36   43   89                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   90                                                  
CONECT   45   44   46   91                                                  
CONECT   46   45   47   92                                                  
CONECT   47   46   48   93                                                  
CONECT   48   47   35   43                                                  
CONECT   49   33   50   94                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   27   30   20                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    7                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   34                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   49                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  204    0
END

RDKit          3D

94102  0  0  0  0  0  0  0  0999 V2000
   -2.0174    2.2346   -3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.0910   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    2.5254   -1.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5357    2.2844   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    4.0173   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    1.8493   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    2.3995    0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    1.4657    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    1.4761    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164    0.3153    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777   -0.9191    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277   -0.9438    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    0.2260    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.4555   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -0.4753   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.3740   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -1.5322    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -2.5799    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -2.8823    2.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -3.2989    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3557   -4.7923    1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0443   -5.5037   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -4.5122   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -3.3576   -0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3297   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -2.1877   -2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -4.5376    1.9544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8272   -4.4383    3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.0145    3.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -2.2878    2.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.9048    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.0368    3.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.4461    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.7892    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    1.2581   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    2.0542   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    2.5076    0.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0317    3.3548    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    1.3453    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    3.3408    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    4.5947   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    2.3742   -1.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    1.8101   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    1.8438   -4.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.1703   -4.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.4731   -3.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.4392   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.1117   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.5149    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.8582    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -3.7795   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -3.1444    1.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0345    1.9424   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    2.6536   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9533    3.1837   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.4353   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    4.5028   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8116    4.5046   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9401    0.3165    3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529   -1.8447    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586   -1.8831    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.4354   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -0.9020    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -5.1734    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -6.3426   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -6.0102   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -4.9704   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -4.2819   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6327   -5.1232    3.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -4.8726    3.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9886    1.5438    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0440    3.6598    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    1.0027    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    0.5406    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    1.7229    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    2.9288   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.9831   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    5.1560   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    2.9690   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.3927   -4.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.2025   -5.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.0552   -4.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.0841   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -1.2914   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  6
 40 41  2  3
 36 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 33 49  1  0
 49 50  1  0
 50 51  2  0
 52 50  1  6
 14  6  2  0
 25 16  1  0
 52 27  1  0
 13  8  1  0
 24 20  1  0
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 52 20  1  0
 48 35  1  0
 48 43  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  5 61  1  0
  7 62  1  0
  9 63  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₄₂N₆O₄

Average Mass

694.8360 Da

Monoisotopic Mass

694.32675 Da

IUPAC Name

(1S,2S,5Z,10S,11S,16Z)-5,16-bis({[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene})-4,7,14,17-tetraazapentacyclo[9.7.0.0^{1,14}.0^{2,7}.0^{2,10}]octadecane-3,6,15,18-tetrone

Traditional Name

(1S,2S,5Z,10S,11S,16Z)-5,16-bis({[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene})-4,7,14,17-tetraazapentacyclo[9.7.0.0^{1,14}.0^{2,7}.0^{2,10}]octadecane-3,6,15,18-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=C(C=C2NC(=O)[C@@]34[C@@H](CCN3C2=O)[C@@H]2CCN3C(=O)C(NC(=O)[C@@]423)=CC2=C(NC3=CC=CC=C23)C(C)(C)C=C)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C42H42N6O4/c1-7-39(3,4)33-25(23-13-9-11-15-29(23)43-33)21-31-35(49)47-19-17-27-28-18-20-48-36(50)32(46-38(52)42(28,48)41(27,47)37(51)45-31)22-26-24-14-10-12-16-30(24)44-34(26)40(5,6)8-2/h7-16,21-22,27-28,43-44H,1-2,17-20H2,3-6H3,(H,45,51)(H,46,52)/t27-,28-,41+,42+/m0/s1

InChI Key

QQFNACLTCVRIER-IXVQTHJESA-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
Aspergillus	NPAtlas	31762277

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	5.43	ALOGPS
logP	4.28	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	201.39 m³·mol⁻¹	ChemAxon
Polarizability	75.28 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Cai R, Jiang H, Xiao Z, Cao W, Yan T, Liu Z, Lin S, Long Y, She Z: (-)- and (+)-Asperginulin A, a Pair of Indole Diketopiperazine Alkaloid Dimers with a 6/5/4/5/6 Pentacyclic Skeleton from the Mangrove Endophytic Fungus Aspergillus sp. SK-28. Org Lett. 2019 Dec 6;21(23):9633-9636. doi: 10.1021/acs.orglett.9b03796. Epub 2019 Nov 25. [PubMed:31762277 ]

Showing NP-Card for (+)-asperginulin A (NP0020867)

MOL for NP0020867 ((+)-asperginulin A)

3D MOL for NP0020867 ((+)-asperginulin A)

3D SDF for NP0020867 ((+)-asperginulin A)

3D-SDF for NP0020867 ((+)-asperginulin A)

PDB for NP0020867 ((+)-asperginulin A)

3D PDB for NP0020867 ((+)-asperginulin A)

SMILES for NP0020867 ((+)-asperginulin A)

INCHI for NP0020867 ((+)-asperginulin A)

Structure for NP0020867 ((+)-asperginulin A)

3D Structure for NP0020867 ((+)-asperginulin A)