NP-MRD: Showing NP-Card for WIN 64821 (NP0022228)

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Record Information

Version

2.0

Created at

2021-01-06 07:26:39 UTC

Updated at

2021-07-15 17:38:28 UTC

NP-MRD ID

NP0022228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WIN 64821

Provided By

NPAtlas

Description

WIN 64821 is found in Aspergillus and Aspergillus sp. SC319. WIN 64821 was first documented in 1994 (PMID: 7515037). Based on a literature review very few articles have been published on CHEMBL1596962.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108053D          

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M  END

     RDKit          3D

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 50 86  1  1
M  END


  Mrv1652307042108053D          

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 11  6  1  0  0  0  0
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 50 86  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0022228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@]2(C([H])([H])[C@]3([H])N(C(=O)[C@@]([H])(N([H])C3=O)C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]12[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
ZEANERNKMXBETI-RHBMHTMXSA-N

> <FORMULA>
C40H36N6O4

> <MOLECULAR_WEIGHT>
664.766

> <EXACT_MASS>
664.279803663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.80949405478489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.3668624753333316

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.324086343397802

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.77010928092736

> <JCHEM_PKA_STRONGEST_BASIC>
2.3978188823734543

> <JCHEM_POLAR_SURFACE_AREA>
122.88000000000001

> <JCHEM_REFRACTIVITY>
186.65579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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  O   UNK     0      -2.772  -1.975  -3.667  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.258  -0.982  -3.081  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.646  -0.760  -2.987  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.240  -0.000  -1.894  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.197  -0.921  -1.201  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.912  -0.352  -0.053  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.479  -0.484   1.246  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.155   0.062   2.319  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.316   0.775   2.120  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.782   0.928   0.829  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.096   0.379  -0.221  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.239   0.515  -0.965  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.648   1.125   0.063  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.850   0.360  -1.167  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.331  -0.005  -2.464  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.988  -0.556  -2.194  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.640  -0.372  -0.770  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.684   0.281  -0.534  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.775   1.665  -1.125  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.098   1.749  -1.836  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.731   3.030  -1.573  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.015   4.051  -1.432  0.00  0.00           O+0
HETATM   23  N   UNK     0       4.127   3.171  -1.469  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.982   2.026  -1.295  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.738   2.145   0.005  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.657   1.039   0.295  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.300  -0.065   1.036  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.225  -1.085   1.278  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.502  -0.998   0.780  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.872   0.102   0.037  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.945   1.101  -0.194  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.255   0.737  -1.320  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.915  -0.340  -1.270  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.852   0.599  -1.398  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.845  -0.422  -1.168  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.320  -1.280  -0.132  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.102  -0.621   1.081  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.642  -0.733   2.354  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.225   0.066   3.406  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.244   1.004   3.193  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.711   1.115   1.936  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.126   0.315   0.875  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.865  -1.610  -0.048  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.391  -2.900  -0.196  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.746  -3.946   0.626  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.610  -3.722   1.647  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.114  -2.456   1.843  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.736  -1.401   0.989  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.138  -0.042   1.018  0.00  0.00           N+0
HETATM   50  C   UNK     0      -1.742   0.524  -0.254  0.00  0.00           C+0
HETATM   51  H   UNK     0      -5.279  -1.146  -3.712  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.768   0.874  -2.353  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.926  -1.319  -1.961  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.614  -1.825  -0.890  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.580  -1.034   1.462  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.791  -0.056   3.347  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.826   1.190   2.964  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.705   1.495   0.674  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.465   0.503  -1.222  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.324   0.911  -3.105  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.200  -0.224  -2.907  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.058  -1.671  -2.403  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.001   1.855  -1.895  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.652   2.451  -0.359  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.983   1.645  -2.954  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.620   4.101  -1.511  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.757   1.964  -2.102  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.331   3.096   0.046  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.013   2.249   0.864  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.321  -0.180   1.446  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.976  -1.958   1.853  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.231  -1.784   0.961  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.873   0.162  -0.350  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.285   1.954  -0.790  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.584  -0.955  -2.103  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.746  -2.216  -0.271  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.429  -1.480   2.545  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.640  -0.022   4.383  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.925   1.622   4.013  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.055   1.855   1.790  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.285  -3.082  -0.992  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.323  -4.941   0.437  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.897  -4.558   2.307  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.795  -2.308   2.658  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.620   0.416   1.816  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.422   1.576  -0.152  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5   12   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   57                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10    6   59                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   50                                                  
CONECT   15   14   16    2   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   43   50                                             
CONECT   18   17   19   35   42                                             
CONECT   19   18   20   63   64                                             
CONECT   20   19   21   34   65                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   66                                                  
CONECT   24   23   25   32   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   70                                                  
CONECT   28   27   29   71                                                  
CONECT   29   28   30   72                                                  
CONECT   30   29   31   73                                                  
CONECT   31   30   26   74                                                  
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   20                                                  
CONECT   35   34   36   18   75                                             
CONECT   36   35   37   76                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   77                                                  
CONECT   39   38   40   78                                                  
CONECT   40   39   41   79                                                  
CONECT   41   40   42   80                                                  
CONECT   42   41   37   18                                                  
CONECT   43   17   44   48                                                  
CONECT   44   43   45   81                                                  
CONECT   45   44   46   82                                                  
CONECT   46   45   47   83                                                  
CONECT   47   46   48   84                                                  
CONECT   48   47   49   43                                                  
CONECT   49   48   50   85                                                  
CONECT   50   49   17   14   86                                             
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   44                                                            
CONECT   82   45                                                            
CONECT   83   46                                                            
CONECT   84   47                                                            
CONECT   85   49                                                            
CONECT   86   50                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

RDKit          3D

86 95  0  0  0  0  0  0  0  0999 V2000
   -2.7718   -1.9747   -3.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -0.9820   -3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.7599   -2.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -0.0003   -1.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1966   -0.9211   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122   -0.3517   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -0.4840    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548    0.0615    2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161    0.7747    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7820    0.9282    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0961    0.3791   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.5148   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    1.1255    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.3604   -1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -0.0053   -2.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9875   -0.5555   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.3715   -0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6837    0.2812   -0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7749    1.6652   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.7490   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7305    3.0304   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    4.0506   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9817    2.0259   -1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7379    2.1447    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8447   -0.4220   -1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3199   -1.2797   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -0.6212    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -0.7329    2.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.0663    3.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.0043    3.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    1.1151    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    0.3148    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -1.6097   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -2.9001   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -3.9456    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -3.7219    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.4564    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.4013    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.0423    1.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    0.5237   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2791   -1.1456   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9264   -1.3185   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.8246   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -1.0338    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -0.0561    3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8261    1.1900    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7050    1.4953    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646    0.5031   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9108   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -0.2236   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.6707   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.8554   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    2.4513   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    1.6445   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    4.1010   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.9635   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    3.0962    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    2.2486    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -0.1802    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -1.9578    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -1.7835    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8732    0.1623   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    1.9542   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -0.9549   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -2.2164   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -1.4801    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -0.0217    4.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    1.6218    4.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    1.8549    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -3.0821   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -4.9411    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -4.5579    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -2.3084    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.4159    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    1.5764   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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 49 85  1  0
 50 86  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆N₆O₄

Average Mass

664.7660 Da

Monoisotopic Mass

664.27980 Da

IUPAC Name

(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

O=C1N[C@@H](CC2=CC=CC=C2)C(=O)N2[C@H]1CC1([C@@H]2NC2=CC=CC=C12)[C@]12C[C@@H]3N([C@H]1NC1=CC=CC=C21)C(=O)[C@H](CC1=CC=CC=C1)NC3=O

InChI Identifier

InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40?/m0/s1

InChI Key

ZEANERNKMXBETI-RHBMHTMXSA-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	7515037
Aspergillus sp. SC319	Fungi	KNApSAcK

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	3.88	ALOGPS
logP	3.37	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.66 m³·mol⁻¹	ChemAxon
Polarizability	69.81 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003192

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25027068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11981167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sedlock DM, Barrow CJ, Brownell JE, Hong A, Gillum AM, Houck DR: WIN 64821, a novel neurokinin antagonist produced by an Aspergillus sp. I. Fermentation and isolation. J Antibiot (Tokyo). 1994 Apr;47(4):391-8. doi: 10.7164/antibiotics.47.391. [PubMed:7515037 ]

Showing NP-Card for WIN 64821 (NP0022228)

MOL for NP0022228 (WIN 64821)

3D MOL for NP0022228 (WIN 64821)

3D SDF for NP0022228 (WIN 64821)

3D-SDF for NP0022228 (WIN 64821)

PDB for NP0022228 (WIN 64821)

3D PDB for NP0022228 (WIN 64821)

SMILES for NP0022228 (WIN 64821)

INCHI for NP0022228 (WIN 64821)

Structure for NP0022228 (WIN 64821)

3D Structure for NP0022228 (WIN 64821)