NP-MRD: Showing NP-Card for Neopluramycin (NP0021639)

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Record Information

Version

2.0

Created at

2021-01-06 06:55:14 UTC

Updated at

2021-07-15 17:36:53 UTC

NP-MRD ID

NP0021639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neopluramycin

Provided By

NPAtlas

Description

Neopluramycin is found in Streptomyces pluricolorescens. Neopluramycin was first documented in 1970 (PMID: 5460277). Based on a literature review very few articles have been published on Neopluramycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

103108  0  0  0  0            999 V2000
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    7.4274   -4.9240    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3729   -2.8076    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595   -2.1760    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.8799    0.2807 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


  Mrv1652307042108013D          

103108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C4OC(=C([H])C(=O)C4=C(C([H])=C3C(=O)C2=C(C([H])=C1[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N2O10/c1-12-18(2)28-16-27(45)31-19(3)13-25-33(39(31)53-28)38(49)34-32(37(25)48)23(29-15-26(42(8)9)35(46)20(4)50-29)14-24(36(34)47)30-17-41(7,43(10)11)40(21(5)51-30)52-22(6)44/h12-14,16,20-21,26,29-30,35,40,46-47H,15,17H2,1-11H3/b18-12+/t20-,21+,26-,29-,30-,35-,40-,41+/m1/s1

> <INCHI_KEY>
FGTVZROOHPSJNZ-IFYVSTMCSA-N

> <FORMULA>
C41H50N2O10

> <MOLECULAR_WEIGHT>
730.855

> <EXACT_MASS>
730.346545818

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
82.19567783295037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6R)-6-{2-[(2E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.81204181828741

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.599919947241727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.890707352135272

> <JCHEM_PKA_STRONGEST_BASIC>
8.025930026186083

> <JCHEM_POLAR_SURFACE_AREA>
152.14000000000001

> <JCHEM_REFRACTIVITY>
201.79019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6R)-6-{2-[(2E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  1
 47 99  1  0
 48100  1  1
 49101  1  0
 49102  1  0
 49103  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       7.450  -6.263   2.242  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.427  -4.924   1.651  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.363  -4.175   1.572  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.105  -4.769   2.129  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.373  -2.808   1.050  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.559  -2.176   0.772  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.587  -0.880   0.281  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.663  -0.290   0.023  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.370  -0.271   0.089  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.359   1.027  -0.395  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.609   1.768  -0.698  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.115   1.605  -0.574  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.940   0.917  -0.283  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.974  -0.349   0.191  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.197  -0.970   0.389  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.207  -2.193   0.853  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.689  -1.031   0.446  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.776  -2.204   0.884  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.427  -0.373   0.202  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.233  -1.041   0.420  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.222  -2.314   0.892  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.997  -0.391   0.151  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.203  -1.203   0.423  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.499  -0.554   0.105  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.453  -1.596  -0.469  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.939  -1.975  -1.836  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.785  -1.077  -0.605  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.744   0.044  -1.531  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.650  -2.068  -1.215  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.419  -2.856   0.389  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.717  -2.562   1.739  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.785  -3.165   2.395  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.095  -2.858   3.793  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.448  -3.985   1.681  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.010  -3.390   0.315  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.649  -3.886   1.701  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.090  -2.482  -0.138  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.974   0.882  -0.318  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.212   1.597  -0.554  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.146   2.994  -1.062  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.275   3.431  -1.321  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.174   4.814  -1.981  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.519   5.226  -2.301  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.061   4.271  -3.254  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.574   6.534  -2.898  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.491   5.732  -1.032  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.404   6.605  -1.697  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.160   5.035   0.131  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.685   5.099   1.378  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.609   3.788  -0.044  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.382   0.945  -0.287  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.653   1.575  -0.524  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.718   2.736  -0.954  0.00  0.00           O+0
HETATM   54  H   UNK     0       6.442  -6.569   2.570  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.931  -6.992   1.553  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.045  -6.185   3.201  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.380  -4.543   1.252  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.295  -4.018   2.112  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.341  -5.030   3.194  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.898  -5.684   1.553  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.544  -2.630   0.915  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.294   2.815  -0.994  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.236   1.953   0.219  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.189   1.373  -1.531  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.076   2.625  -0.951  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.799  -2.974   1.256  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.213  -1.422   1.543  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.382   0.287  -0.564  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.960  -0.195   1.070  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.580  -3.023  -1.889  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.096  -1.343  -2.183  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.720  -1.885  -2.637  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.909   0.996  -0.978  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.757   0.058  -2.065  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.510  -0.058  -2.334  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.369  -2.453  -0.433  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.320  -1.606  -1.982  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.120  -2.936  -1.617  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.140  -3.599   0.007  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.412  -3.355   4.518  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.151  -3.096   4.069  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.000  -1.757   4.019  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.055  -4.279  -0.391  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.588  -4.140   1.790  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.896  -3.099   2.451  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.248  -4.787   1.969  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.886   1.410  -0.518  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.806   3.202  -1.922  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.844   3.579  -0.393  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.861   2.745  -1.956  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.530   4.726  -2.894  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.679   3.537  -2.725  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.209   3.811  -3.805  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.715   4.821  -3.975  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.075   7.295  -2.230  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.562   6.897  -3.212  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.192   6.510  -3.819  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.271   6.412  -0.598  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.872   6.074  -2.363  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.081   5.678   0.353  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.715   5.458   1.173  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.725   4.074   1.847  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.235   5.776   2.111  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   16                                                  
CONECT    6    5    7   61                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   62   63   64                                             
CONECT   12   10   13   65                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16    9                                                  
CONECT   16   15    5                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   51                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   66                                                       
CONECT   22   20   23   38                                                  
CONECT   23   22   24   37   67                                             
CONECT   24   23   25   68   69                                             
CONECT   25   24   26   27   30                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   73   74   75                                             
CONECT   29   27   76   77   78                                             
CONECT   30   25   31   35   79                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   80   81   82                                             
CONECT   34   32                                                            
CONECT   35   30   36   37   83                                             
CONECT   36   35   84   85   86                                             
CONECT   37   35   23                                                       
CONECT   38   22   39   87                                                  
CONECT   39   38   40   51                                                  
CONECT   40   39   41   50   88                                             
CONECT   41   40   42   89   90                                             
CONECT   42   41   43   46   91                                             
CONECT   43   42   44   45                                                  
CONECT   44   43   92   93   94                                             
CONECT   45   43   95   96   97                                             
CONECT   46   42   47   48   98                                             
CONECT   47   46   99                                                       
CONECT   48   46   49   50  100                                             
CONECT   49   48  101  102  103                                             
CONECT   50   48   40                                                       
CONECT   51   39   52   19                                                  
CONECT   52   51   53   13                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    6                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
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
    7.4500   -6.2628    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -4.9240    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -4.1749    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -4.7688    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -2.8076    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595   -2.1760    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.8799    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -0.2901    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.2706    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587    1.0266   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.7681   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.6053   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    0.9171   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1973   -0.9699    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0904   -2.4815   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    0.8824   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    1.5965   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.9936   -1.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2751    3.4309   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    4.8139   -1.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5191    5.2264   -2.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    4.2705   -3.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    6.5336   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    5.7318   -1.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4037    6.6054   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    5.0354    0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6852    5.0991    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    3.7879   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.9448   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    1.5752   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    2.7357   -0.9544 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

Value	Source
(2S,3S,4S,6R)-6-{2-[(2E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₁H₅₀N₂O₁₀

Average Mass

730.8550 Da

Monoisotopic Mass

730.34655 Da

IUPAC Name

(2S,3S,4S,6R)-6-{2-[(2E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

Traditional Name

(2S,3S,4S,6R)-6-{2-[(2E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C(O)=C(C=C4[C@H]4C[C@H]([C@H](O)[C@@H](C)O4)N(C)C)[C@H]4C[C@@](C)([C@H](OC(C)=O)[C@H](C)O4)N(C)C)C(=O)C3=C2O1

InChI Identifier

InChI=1S/C41H50N2O10/c1-12-18(2)28-16-27(45)31-19(3)13-25-33(39(31)53-28)38(49)34-32(37(25)48)23(29-15-26(42(8)9)35(46)20(4)50-29)14-24(36(34)47)30-17-41(7,43(10)11)40(21(5)51-30)52-22(6)44/h12-14,16,20-21,26,29-30,35,40,46-47H,15,17H2,1-11H3/b18-12+/t20-,21+,26-,29-,30-,35-,40-,41+/m1/s1

InChI Key

FGTVZROOHPSJNZ-IFYVSTMCSA-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 pluricolorescens	NPAtlas	5460277

Species Where Detected

Species Name	Source	Reference
Streptomyces pluricolorescens MB760-MG1	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	4.03	ALOGPS
logP	3.81	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	201.79 m³·mol⁻¹	ChemAxon
Polarizability	82.2 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA012488

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018788

Chemspider ID

20145050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neopluramycin

METLIN ID

Not Available

PubChem Compound

15594586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kondo S, Wakashiro T, Hamada M, Maeda K, Takeuchi T: Isolation and characterization of a new antibiotic, neopluramycin. J Antibiot (Tokyo). 1970 Jul;23(7):354-9. doi: 10.7164/antibiotics.23.354. [PubMed:5460277 ]

Showing NP-Card for Neopluramycin (NP0021639)

MOL for NP0021639 (Neopluramycin)

3D MOL for NP0021639 (Neopluramycin)

3D SDF for NP0021639 (Neopluramycin)

3D-SDF for NP0021639 (Neopluramycin)

PDB for NP0021639 (Neopluramycin)

3D PDB for NP0021639 (Neopluramycin)

SMILES for NP0021639 (Neopluramycin)

INCHI for NP0021639 (Neopluramycin)

Structure for NP0021639 (Neopluramycin)

3D Structure for NP0021639 (Neopluramycin)