NP-MRD: Showing NP-Card for Thiazinotrienomycin E (NP0022334)

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Record Information

Version

2.0

Created at

2021-01-06 07:32:15 UTC

Updated at

2021-07-15 17:38:45 UTC

NP-MRD ID

NP0022334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiazinotrienomycin E

Provided By

NPAtlas

Description

Thiazinotrienomycin E is found in Streptomyces. Thiazinotrienomycin E was first documented in 1999 (PMID: 10825997). Based on a literature review very few articles have been published on Thiazinotrienomycin E (PMID: 10864759).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108063D          

101104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108063D          

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 43 44  1  0  0  0  0
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 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
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 25 20  1  0  0  0  0
 41 35  1  0  0  0  0
 46 40  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 54  1  6  0  0  0
  4 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
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 47 99  1  0  0  0  0
 50100  1  0  0  0  0
 50101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(N([H])C(=O)C([H])([H])S3)C([H])=C1N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H51N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14,17,21,24-27,31,34,44-45H,8-10,13,15-16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5-,12-7-,17-11-,23-14-/t24-,25+,27-,31-,34+/m0/s1

> <INCHI_KEY>
FZQITFWYBUDNRH-WMMNAHDBSA-N

> <FORMULA>
C38H51N3O8S

> <MOLECULAR_WEIGHT>
709.9

> <EXACT_MASS>
709.339686788

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.72364067912335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.863943607333334

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.699284472117661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.137115230814528

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0456789530951194

> <JCHEM_POLAR_SURFACE_AREA>
163.29

> <JCHEM_REFRACTIVITY>
201.86120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -3.9776    5.6532    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1145    1.7411   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.3569   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    3.4212   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  9 10  1  0
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 37 94  1  0
 39 95  1  0
 43 96  1  0
 43 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 50101  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      -3.978   5.653   1.449  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.486   4.369   1.636  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.387   3.653   0.456  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.465   2.489   0.592  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.115   1.741  -0.436  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.787   2.357  -1.710  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.007   3.421  -1.803  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.924   3.680  -0.870  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.114   2.718  -0.460  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.310   1.627  -1.417  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.039   0.566  -0.687  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.069  -0.046  -1.431  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.424   0.089  -1.162  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.702   0.818  -0.184  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.497  -0.558  -1.937  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.536  -0.085  -3.362  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.765  -0.236  -1.305  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.584  -1.288  -0.793  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.178  -2.487  -0.914  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.876  -1.020  -0.134  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.812  -0.258  -1.063  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.059   0.056  -0.251  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.731   1.141   0.720  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.323   1.044   1.203  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.755  -0.354   1.199  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.231  -0.431   0.071  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.979  -0.710   1.385  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.017  -1.739  -0.655  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.020  -1.570  -1.554  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.112  -2.906   0.211  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.044  -3.824   0.401  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.233  -3.193   0.855  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.164  -2.129   1.187  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.485  -2.608   1.821  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.676  -1.816   1.385  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.101  -0.538   1.769  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.432   0.219   2.740  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.254  -0.054   1.122  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.905  -0.845   0.165  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.511  -2.094  -0.224  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.389  -2.534   0.416  0.00  0.00           C+0
HETATM   42  S   UNK     0      -4.741  -4.185  -0.063  0.00  0.00           S+0
HETATM   43  C   UNK     0      -6.196  -5.092  -0.653  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.863  -4.126  -1.597  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.073  -4.539  -2.765  0.00  0.00           O+0
HETATM   46  N   UNK     0      -7.224  -2.841  -1.185  0.00  0.00           N+0
HETATM   47  N   UNK     0      -6.964   1.195   1.184  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.554   2.555   1.086  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.904   3.381   1.976  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.722   3.122  -0.007  0.00  0.00           C+0
HETATM   51  H   UNK     0      -4.046   6.243   2.380  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.926   5.581   1.076  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.543   6.133   0.611  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.922   4.309  -0.328  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.056   2.238   1.579  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.075   0.641  -0.320  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.167   1.951  -2.638  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.231   4.099  -2.619  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.762   4.671  -0.496  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.261   2.684   0.548  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.103   2.151  -2.046  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.466   1.368  -2.113  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.610   1.147   0.116  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.330  -1.669  -1.950  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.574  -0.260  -3.740  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.802  -0.636  -3.991  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.277   0.989  -3.433  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.043   0.761  -1.242  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.398  -2.010   0.023  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.092  -0.876  -1.935  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.350   0.703  -1.365  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.362  -0.844   0.327  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.839   0.332  -0.983  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.872   2.145   0.242  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.453   1.074   1.572  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.625   1.701   0.632  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.282   1.415   2.260  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.246  -0.954   1.986  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.674  -0.257   1.457  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.734   0.004   0.346  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.918   0.223   1.976  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.069  -0.872   1.165  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.548  -1.522   1.964  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.920  -1.871  -1.284  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.395  -0.678  -1.550  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.530  -3.659   1.375  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.682  -4.890   0.405  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.753  -3.780  -0.452  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.486  -4.224   1.151  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.805  -1.381   1.934  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.547  -1.619   0.261  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.281  -2.768   2.867  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.625  -3.701   1.479  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.065   0.735   3.330  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.843  -0.489  -0.344  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.828  -5.960  -1.191  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.878  -5.367   0.178  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.070  -2.410  -1.614  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.056   1.152   1.305  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.621   2.440  -0.868  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.299   4.015  -0.391  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   50   54                                             
CONECT    4    3    5   55                                                  
CONECT    5    4    6   56                                                  
CONECT    6    5    7   57                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7    9   59                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   26   63                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   64                                             
CONECT   16   15   65   66   67                                             
CONECT   17   15   18   68                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   69                                             
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   72   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   24   20   78   79                                             
CONECT   26   11   27   28   80                                             
CONECT   27   26   81   82   83                                             
CONECT   28   26   29   30   84                                             
CONECT   29   28   85                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30   86   87   88                                             
CONECT   32   30   33   89                                                  
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   94                                                       
CONECT   38   36   39   47                                                  
CONECT   39   38   40   95                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   35                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   96   97                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   98                                                  
CONECT   47   38   48   99                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3  100  101                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   37                                                            
CONECT   95   39                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   50                                                            
CONECT  101   50                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  208    0
END

RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -3.9776    5.6532    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    4.3685    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    3.6532    0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4651    2.4891    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.7411   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.3569   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    3.4212   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    3.6797   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    2.7180   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.6270   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    0.5662   -0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0686   -0.0460   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.0888   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8179   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -0.5581   -1.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5358   -0.0853   -3.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -0.2359   -1.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -1.2878   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.4867   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.0205   -0.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8124   -0.2581   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586    0.0564   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    1.1408    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    1.0441    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552   -0.3536    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.4306    0.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9791   -0.7099    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.7386   -0.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0201   -1.5699   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.9065    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -3.8244    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -3.1929    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -2.1293    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -2.6078    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -1.8157    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.5384    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    0.2185    2.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -0.0540    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052   -0.8451    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -2.0943   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -2.5335    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -4.1846   -0.0625 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961   -5.0916   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -4.1261   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -4.5390   -2.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241   -2.8410   -1.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9639    1.1951    1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542    2.5551    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    3.3814    1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    3.1218   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    6.2426    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    5.5814    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    6.1329    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    4.3091   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    2.2378    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.6409   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    1.9512   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    4.0992   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    4.6712   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    2.6844    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    2.1515   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.3676   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.1474    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.6688   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -0.2598   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.6359   -3.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6247    1.7009    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    1.4146    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464   -0.9541    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.2574    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.0036    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    0.2229    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -0.8720    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -1.5221    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -1.8705   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.6782   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -3.6593    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -4.8898    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -3.7804   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -4.2236    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.3810    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.6186    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -2.7675    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -3.7006    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.7352    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8435   -0.4892   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   -5.9600   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -5.3669    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2988    4.0154   -0.3908 H   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

C₃₈H₅₁N₃O₈S

Average Mass

709.9000 Da

Monoisotopic Mass

709.33969 Da

IUPAC Name

(5R,6Z,8Z,10Z,13S,14R,15S,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(=O)NC2=CC3=C(SCC(=O)N3)C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)C(C)NC(=O)C1CCCCC1)=C2O

InChI Identifier

InChI=1S/C38H51N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14,17,21,24-27,31,34,44-45H,8-10,13,15-16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5-,12-7-,17-11-,23-14-

InChI Key

FZQITFWYBUDNRH-WMMNAHDBSA-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
Streptomyces	NPAtlas	7622432

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. MJ672-m3	KNApSAcK Database	22123792

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	4.8	ALOGPS
logP	4.86	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	201.86 m³·mol⁻¹	ChemAxon
Polarizability	77.72 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA002749

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016522

Chemspider ID

4748251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5919827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Smith AB 3rd, Wan Z: Total synthesis of the ansamycin antibiotic (+)-thiazinotrienomycin E. J Org Chem. 2000 Jun 16;65(12):3738-53. doi: 10.1021/jo991958j. [PubMed:10864759 ]
Smith AB 3rd, Wan Z: Total synthesis of (+)-thiazinotrienomycin E. Org Lett. 1999 Nov 4;1(9):1491-4. doi: 10.1021/ol991049g. [PubMed:10825997 ]

Showing NP-Card for Thiazinotrienomycin E (NP0022334)

MOL for NP0022334 (Thiazinotrienomycin E)

3D MOL for NP0022334 (Thiazinotrienomycin E)

3D SDF for NP0022334 (Thiazinotrienomycin E)

3D-SDF for NP0022334 (Thiazinotrienomycin E)

PDB for NP0022334 (Thiazinotrienomycin E)

3D PDB for NP0022334 (Thiazinotrienomycin E)

SMILES for NP0022334 (Thiazinotrienomycin E)

INCHI for NP0022334 (Thiazinotrienomycin E)

Structure for NP0022334 (Thiazinotrienomycin E)

3D Structure for NP0022334 (Thiazinotrienomycin E)