NP-MRD: Showing NP-Card for Antascomicin B (NP0023101)

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Record Information

Version

2.0

Created at

2021-01-06 08:13:25 UTC

Updated at

2021-07-15 17:40:50 UTC

NP-MRD ID

NP0023101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antascomicin B

Provided By

NPAtlas

Description

Antascomicin B is found in Micromonospora.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108143D          

105108  0  0  0  0            999 V2000
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    0.3400    3.3255   -0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9480    4.8343    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8513    3.5570    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    2.2290    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108143D          

105108  0  0  0  0            999 V2000
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 48105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@]([H])(C(=O)\C([H])=C([H])/C([H])([H])C([H])([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7-,13-8-/t22-,23-,24-,25+,26+,27+,29-,30+,31+,32+,33+,37-/m1/s1

> <INCHI_KEY>
PSAJCYLXNSDJCJ-VVEIFBABSA-N

> <FORMULA>
C37H57NO10

> <MOLECULAR_WEIGHT>
675.86

> <EXACT_MASS>
675.398247039

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.66716989570888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15S,16Z,20Z,23R,24S,27R)-1-hydroxy-15,23,27-trimethyl-12-[(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
5.294725618666667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.10055016496116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963163108903721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0489499044174453

> <JCHEM_POLAR_SURFACE_AREA>
170.89999999999998

> <JCHEM_REFRACTIVITY>
180.6781

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15S,16Z,20Z,23R,24S,27R)-1-hydroxy-15,23,27-trimethyl-12-[(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
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 34 47  1  0
 47 48  1  0
 48  2  1  0
 20 13  1  0
 30 25  1  0
 45 38  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
  3 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
 11 61  1  6
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  6
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 17 71  1  0
 17 72  1  0
 17 73  1  0
 19 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  6
 34 84  1  6
 35 85  1  6
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  6
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  1
 44 99  1  0
 45100  1  1
 46101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  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       1.608   3.674  -0.867  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.340   3.325  -0.078  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.242   4.343   0.998  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.948   4.834   1.303  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.149   3.976   1.106  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.285   4.715   0.431  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.544   4.639   1.218  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.851   3.557   1.935  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.548   2.229   1.445  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.119   1.394   2.285  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.712   1.810   0.051  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.894   2.544  -0.612  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.924   0.355  -0.146  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.361  -0.392   1.088  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.032  -1.674   0.557  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.895  -2.443  -0.079  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.421  -3.675  -0.771  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.269  -1.564  -1.171  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.350  -1.294  -2.044  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.814  -0.342  -0.650  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.263  -2.295  -1.938  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.179  -2.061  -3.194  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.320  -3.286  -1.426  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.174  -4.411  -2.037  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.513  -3.113  -0.262  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.484  -4.179   0.728  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.203  -4.300   1.475  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.269  -2.978   1.990  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.592  -1.816   1.521  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.707  -1.922  -0.005  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.686  -2.088  -0.497  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.924  -3.132  -1.162  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.603  -1.135  -0.212  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.773   0.162  -0.667  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.222   0.197  -1.228  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.196  -0.850  -2.324  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.153  -0.237  -0.161  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.593  -0.267  -0.422  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.130  -1.121  -1.497  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.595  -1.523  -1.219  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.344  -0.395  -0.565  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.322   0.770  -1.317  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.767  -0.173   0.824  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.500  -0.878   1.775  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.345  -0.649   0.872  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.708   0.057   1.904  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.644   1.223   0.433  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.329   1.920   0.424  0.00  0.00           C+0
HETATM   49  H   UNK     0       1.353   4.663  -1.352  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.773   2.981  -1.691  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.469   3.879  -0.223  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.480   3.455  -0.842  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.102   4.707   1.547  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.104   5.831   1.691  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.433   3.607   2.113  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.946   3.072   0.497  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.406   4.461  -0.637  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.993   5.786   0.459  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.253   5.457   1.239  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.336   3.741   2.892  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.838   2.100  -0.585  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.733   2.669   0.099  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.188   1.913  -1.492  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.555   3.508  -1.038  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.713   0.210  -0.911  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.465  -0.806   1.642  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.069   0.136   1.720  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.522  -2.231   1.351  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.739  -1.404  -0.260  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.154  -2.656   0.692  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.507  -3.838  -0.507  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.874  -4.555  -0.383  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.375  -3.595  -1.878  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.002  -1.004  -2.935  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.713  -5.169   0.286  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.285  -3.951   1.464  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.426  -4.977   2.355  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.589  -4.877   0.922  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.318  -2.782   1.680  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.272  -2.971   3.110  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.068  -0.886   1.817  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.583  -1.826   2.011  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.171  -0.997  -0.339  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.136   0.500  -1.483  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.368   1.205  -1.602  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.154  -0.797  -2.774  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.273  -1.868  -1.945  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.949  -0.590  -3.088  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.956   0.439   0.728  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.849  -1.251   0.249  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.971   0.785  -0.625  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.624  -2.054  -1.719  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.196  -0.526  -2.443  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.550  -2.366  -0.508  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.097  -1.794  -2.178  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.389  -0.708  -0.447  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.118   1.336  -1.085  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.836   0.909   1.122  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.352  -1.830   1.609  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.312  -1.742   1.024  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.377  -0.625   2.545  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.511   1.902   0.308  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.757   0.662   1.391  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.072   1.961   1.480  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.393   1.276  -0.134  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   48   52                                             
CONECT    3    2    4   53                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59                                                  
CONECT    8    7    9   60                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   61                                             
CONECT   12   11   62   63   64                                             
CONECT   13   11   14   20   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   18   70                                             
CONECT   17   16   71   72   73                                             
CONECT   18   16   19   20   21                                             
CONECT   19   18   74                                                       
CONECT   20   18   13                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   77   78                                             
CONECT   28   27   29   79   80                                             
CONECT   29   28   30   81   82                                             
CONECT   30   29   31   25   83                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   47   84                                             
CONECT   35   34   36   37   85                                             
CONECT   36   35   86   87   88                                             
CONECT   37   35   38   89   90                                             
CONECT   38   37   39   45   91                                             
CONECT   39   38   40   92   93                                             
CONECT   40   39   41   94   95                                             
CONECT   41   40   42   43   96                                             
CONECT   42   41   97                                                       
CONECT   43   41   44   45   98                                             
CONECT   44   43   99                                                       
CONECT   45   43   46   38  100                                             
CONECT   46   45  101                                                       
CONECT   47   34   48  102  103                                             
CONECT   48   47    2  104  105                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  216    0
END

RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    1.6083    3.6735   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    3.3255   -0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2423    4.3427    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    4.8343    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    3.9758    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    4.7155    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    4.6392    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    3.5570    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    2.2290    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    1.3939    2.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    1.8102    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8936    2.5441   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    0.3549   -0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3605   -0.3915    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.6738    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -2.4432   -0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4208   -3.6745   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -1.5640   -1.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3503   -1.2943   -2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.3423   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.2951   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -2.0612   -3.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -3.2858   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -4.4114   -2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -3.1128   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -4.1794    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -4.2997    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.9785    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -1.8163    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.9223   -0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6862   -2.0885   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -3.1323   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.1355   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.1623   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2220    0.1972   -1.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1962   -0.8501   -2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -0.2372   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -0.2668   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1298   -1.1214   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951   -1.5233   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   -0.3950   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3219    0.7696   -1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₇NO₁₀

Average Mass

675.8600 Da

Monoisotopic Mass

675.39825 Da

IUPAC Name

(1R,9S,12S,15S,16Z,20Z,23R,24S,27R)-1-hydroxy-15,23,27-trimethyl-12-[(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@H](C)\C=C/CC\C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7-,13-8-/t22-,23-,24-,25+,26+,27+,29-,30+,31+,32+,33+,37-/m1/s1

InChI Key

PSAJCYLXNSDJCJ-VVEIFBABSA-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
Micromonospora	NPAtlas	8626235

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	3.15	ALOGPS
logP	5.29	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	180.68 m³·mol⁻¹	ChemAxon
Polarizability	73.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Antascomicin B (NP0023101)

MOL for NP0023101 (Antascomicin B)

3D MOL for NP0023101 (Antascomicin B)

3D SDF for NP0023101 (Antascomicin B)

3D-SDF for NP0023101 (Antascomicin B)

PDB for NP0023101 (Antascomicin B)

3D PDB for NP0023101 (Antascomicin B)

SMILES for NP0023101 (Antascomicin B)

INCHI for NP0023101 (Antascomicin B)

Structure for NP0023101 (Antascomicin B)

3D Structure for NP0023101 (Antascomicin B)