NP-MRD: Showing NP-Card for Argyrin A (NP0004278)

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Record Information

Version

2.0

Created at

2020-12-09 01:47:25 UTC

Updated at

2021-07-15 16:48:45 UTC

NP-MRD ID

NP0004278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Argyrin A

Provided By

NPAtlas

Description

Argyrin A is found in Archangium gephyra and Archangium gephyra Ar 8082. Based on a literature review very few articles have been published on (4S,7S,13R,22R)-2,5,8,11,14,20-hexahydroxy-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]Hexacosa-1(25),2,5,8,11,14,20,23(26)-octaen-17-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

103108  0  0  0  0            999 V2000
    7.9559   -4.1302   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -3.0868   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -3.3628    0.4221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -2.9908    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.3018    1.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -3.3291   -0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6986   -4.7510    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -2.3695    0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.5736    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012117513D          

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M  END
> <DATABASE_ID>
NP0004278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C([H])([H])N(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-33(52)45-21(2)39-49-30(19-59-39)38(56)48-29(13-23-15-41-26-10-7-6-9-25(23)26)37(55)47-28(36(54)43-17-32(51)44-20)14-24-16-42-27-11-8-12-31(58-5)34(24)27/h6-12,15-16,19-21,28-29,41-42H,3,13-14,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)/t20-,21-,28+,29+/m1/s1

> <INCHI_KEY>
MXGWDBFUMHUPTG-SKZNYKRCSA-N

> <FORMULA>
C40H44N10O8S

> <MOLECULAR_WEIGHT>
824.91

> <EXACT_MASS>
824.306429591

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
85.00525379026563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,13R,22R)-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
-0.33927765466666676

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.950967509138383

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.552322833517978

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7044820947637173

> <JCHEM_POLAR_SURFACE_AREA>
248.60999999999999

> <JCHEM_REFRACTIVITY>
215.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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 15 71  1  1
 16 72  1  0
 16 73  1  0
 18 74  1  0
 19 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 28 82  1  0
 31 83  1  1
 32 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 42 92  1  0
 46 93  1  0
 50 94  1  6
 51 95  1  0
 51 96  1  0
 51 97  1  0
 52 98  1  0
 55 99  1  0
 55100  1  0
 57101  1  0
 57102  1  0
 57103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.956  -4.130  -1.392  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.411  -3.087  -0.743  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.670  -3.363   0.422  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.351  -2.991   0.768  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.219  -2.302   1.842  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.117  -3.329  -0.002  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.699  -4.751   0.211  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.105  -2.369   0.359  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.734  -2.574   0.494  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.179  -2.222   1.597  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.843  -3.174  -0.555  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.150  -2.160  -1.319  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.151  -1.693  -1.163  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.943  -1.749  -2.172  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.777  -1.107   0.076  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.412  -2.252   0.790  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.425  -3.008   0.064  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.140  -4.126  -0.698  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.277  -4.537  -1.265  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.309  -3.753  -0.921  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.644  -3.799  -1.243  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.508  -2.870  -0.728  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.005  -1.892   0.117  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.679  -1.853   0.431  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.171  -0.894   1.272  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.044   0.070   1.825  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.768  -2.779  -0.074  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.606   0.007  -0.261  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.517   1.358   0.168  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.378   2.192  -0.778  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.565   1.887   1.516  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.575   3.350   1.648  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.673   4.109   1.019  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.993   4.166   1.470  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.662   4.870   0.560  0.00  0.00           N+0
HETATM   36  C   UNK     0      -4.869   5.271  -0.441  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.068   6.030  -1.577  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.044   6.341  -2.457  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.779   5.885  -2.201  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.590   5.133  -1.076  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.599   4.799  -0.169  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.628   1.236   2.435  0.00  0.00           N+0
HETATM   43  C   UNK     0      -0.501   1.804   3.048  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.407   1.791   4.343  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.658   2.450   2.375  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.163   3.703   2.723  0.00  0.00           C+0
HETATM   47  S   UNK     0       2.482   3.872   1.618  0.00  0.00           S+0
HETATM   48  C   UNK     0       2.308   2.376   0.811  0.00  0.00           C+0
HETATM   49  N   UNK     0       1.292   1.849   1.402  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.067   1.683  -0.308  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.897   2.519  -1.533  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.468   1.770   0.097  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.416   0.757   0.053  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.134   0.531   1.098  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.727  -0.144  -1.095  0.00  0.00           C+0
HETATM   56  N   UNK     0       7.120  -0.535  -1.050  0.00  0.00           N+0
HETATM   57  C   UNK     0       8.015   0.586  -0.677  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.697  -1.785  -1.330  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.621  -1.728  -2.255  0.00  0.00           O+0
HETATM   60  H   UNK     0       7.819  -5.127  -1.018  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.543  -4.021  -2.298  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.138  -3.947   1.213  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.348  -3.212  -1.072  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.598  -5.319   0.560  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.411  -5.222  -0.765  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.927  -4.888   0.988  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.466  -1.382   0.546  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.187  -3.925  -0.081  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.481  -3.809  -1.254  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.743  -1.732  -2.113  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.956  -0.743   0.761  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.597  -2.941   1.097  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.793  -1.841   1.764  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.189  -4.623  -0.846  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.403  -5.371  -1.914  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.026  -4.559  -1.896  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.547  -2.930  -0.995  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.733  -1.180   0.490  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.252   0.880   1.101  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.522   0.465   2.735  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.032  -0.374   2.127  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.394  -0.230  -0.959  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.631   1.581   1.894  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.612   3.797   1.239  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.560   3.709   2.708  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.308   3.701   2.380  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.686   5.099   0.595  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.069   6.407  -1.801  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.178   6.930  -3.347  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.942   6.113  -2.872  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.581   4.777  -0.869  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.864   0.244   2.658  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.854   4.419   3.475  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.692   0.668  -0.392  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.454   3.525  -1.317  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.223   2.056  -2.285  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.847   2.739  -2.061  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.777   2.722   0.469  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.652   0.486  -2.049  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.014  -0.945  -1.234  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.336   0.520   0.380  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.606   1.559  -0.952  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.970   0.488  -1.277  0.00  0.00           H+0
CONECT    1    2   60   61                                                  
CONECT    2    1    3   58                                                  
CONECT    3    2    4   62                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   63                                             
CONECT    7    6   64   65   66                                             
CONECT    8    6    9   67                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   68   69                                             
CONECT   12   11   13   70                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   28   71                                             
CONECT   16   15   17   72   73                                             
CONECT   17   16   18   27                                                  
CONECT   18   17   19   74                                                  
CONECT   19   18   20   75                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   76                                                  
CONECT   22   21   23   77                                                  
CONECT   23   22   24   78                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   79   80   81                                             
CONECT   27   24   17   20                                                  
CONECT   28   15   29   82                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   42   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   41                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   89                                                  
CONECT   39   38   40   90                                                  
CONECT   40   39   41   91                                                  
CONECT   41   40   33   36                                                  
CONECT   42   31   43   92                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47   93                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   45                                                       
CONECT   50   48   51   52   94                                             
CONECT   51   50   95   96   97                                             
CONECT   52   50   53   98                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   99  100                                             
CONECT   56   55   57   58                                                  
CONECT   57   56  101  102  103                                             
CONECT   58   56   59    2                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   46                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   51                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   55                                                            
CONECT  100   55                                                            
CONECT  101   57                                                            
CONECT  102   57                                                            
CONECT  103   57                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  216    0
END

RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
    7.9559   -4.1302   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -3.0868   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -3.3628    0.4221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -2.9908    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.3018    1.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -3.3291   -0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6986   -4.7510    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -2.3695    0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.5736    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.2216    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -3.1742   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.1600   -1.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.6933   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -1.7492   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -1.1070    0.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4117   -2.2515    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -3.0077    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -4.1261   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -4.5375   -1.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -3.7530   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -3.7992   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5080   -2.8700   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -1.8921    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -1.8529    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -0.8942    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    0.0704    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -2.7794   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    0.0073   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    1.3579    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.1923   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    1.8873    1.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5746    3.3502    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    4.1087    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    4.1656    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    4.8700    0.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    5.2715   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    6.0298   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    6.3410   -2.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    5.8846   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    5.1327   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    4.7989   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.2357    2.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    1.8036    3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    1.7910    4.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    2.4503    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    3.7029    2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    3.8719    1.6184 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.3762    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.8488    1.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.6829   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4676    1.7701    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    0.7570    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    0.5305    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.1437   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -0.5347   -1.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    0.5860   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -1.7846   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0321   -0.3743    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5601    3.7095    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1776    6.9298   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    6.1132   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    4.7766   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    0.2443    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    4.4186    3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.6680   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    3.5251   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    2.0563   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.7388   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    2.7218    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523    0.4856   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.9453   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    0.5195    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    1.5586   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704    0.4881   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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 57103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₁₀O₈S

Average Mass

824.9100 Da

Monoisotopic Mass

824.30643 Da

IUPAC Name

(4S,7S,13R,22R)-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

Traditional Name

(4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(C[C@@H]1NC(=O)[C@H](CC3=CNC4=CC=CC=C34)NC(=O)C3=CSC(=N3)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC(=O)[C@@H](C)NC(=O)CNC1=O)=CN2

InChI Identifier

InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-33(52)45-21(2)39-49-30(19-59-39)38(56)48-29(13-23-15-41-26-10-7-6-9-25(23)26)37(55)47-28(36(54)43-17-32(51)44-20)14-24-16-42-27-11-8-12-31(58-5)34(24)27/h6-12,15-16,19-21,28-29,41-42H,3,13-14,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)/t20-,21-,28+,29+/m1/s1

InChI Key

MXGWDBFUMHUPTG-SKZNYKRCSA-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
Archangium gephyra	NPAtlas	12195959
Archangium gephyra Ar 8082	Plant	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	2.71	ALOGPS
logP	-0.34	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	215.23 m³·mol⁻¹	ChemAxon
Polarizability	85.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019486

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9279960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11104823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Argyrin A (NP0004278)

MOL for NP0004278 (Argyrin A)

3D MOL for NP0004278 (Argyrin A)

3D SDF for NP0004278 (Argyrin A)

3D-SDF for NP0004278 (Argyrin A)

PDB for NP0004278 (Argyrin A)

3D PDB for NP0004278 (Argyrin A)

SMILES for NP0004278 (Argyrin A)

INCHI for NP0004278 (Argyrin A)

Structure for NP0004278 (Argyrin A)

3D Structure for NP0004278 (Argyrin A)