NP-MRD: Showing NP-Card for Deltamycin A1 (NP0021540)

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Record Information

Version

2.0

Created at

2021-01-06 06:50:00 UTC

Updated at

2021-07-15 17:36:37 UTC

NP-MRD ID

NP0021540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deltamycin A1

Provided By

NPAtlas

Description

Deltamycin A1 is found in Streptomyces and Streptomyces halstedii subsp. deltae FERM-P 2504. Deltamycin A1 was first documented in 1979 (PMID: 511779).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

117120  0  0  0  0            999 V2000
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   -4.2574   -0.3721    4.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108003D          

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M  END
> <DATABASE_ID>
NP0021540

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25,27-29,31-38,46-47H,13,15-18H2,1-10H3/b12-11-/t19-,20-,21-,22+,25+,27+,28-,29+,31+,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
BSLHJKFVBDZBEO-MRQSWWEKSA-N

> <FORMULA>
C39H61NO16

> <MOLECULAR_WEIGHT>
799.908

> <EXACT_MASS>
799.399034888

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.62341620400282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,7S,8R,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4R,5S,6R)-5-{[(2S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.5187210053333353

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.820094106550453

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70942581114932

> <JCHEM_PKA_STRONGEST_BASIC>
7.1953178584417685

> <JCHEM_POLAR_SURFACE_AREA>
215.41999999999996

> <JCHEM_REFRACTIVITY>
194.66920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,7S,8R,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4R,5S,6R)-5-{[(2S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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   -4.4412    0.0540    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0310    1.8052    4.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.3721    4.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4123   -1.1185    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8666   -2.5857   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9251    1.2262    0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.7580   -0.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3886    0.0327   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.0766    0.4748 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4529    1.0258   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    0.8627   -1.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2274    1.8604   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -0.4214   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531    0.9160   -0.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7318   -0.1909   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1053   -0.0192   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   -1.1799   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    1.1581   -0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.9720    0.6575 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0686    0.9724    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.0006    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.3465    1.8825 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1838   -1.2066    2.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -2.5396    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.6651    3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.8363    1.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0486   -1.8979    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -2.8548   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.5921   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -3.6860    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.8563    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.8080    3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    2.4179    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.350  -3.015  -0.195  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.104  -1.869   0.037  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.828  -1.243   1.242  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.999  -1.220   2.167  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.441   0.054   2.529  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.555   0.435   3.849  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.031   1.805   4.191  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.257  -0.372   4.753  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.164  -1.918   1.448  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.412  -1.119   1.512  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.756  -0.792   2.705  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.084  -0.791   0.386  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.729  -1.574  -0.557  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.867  -2.586  -1.261  0.00  0.00           C+0
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HETATM   18  C   UNK     0      -6.664   1.207  -2.226  0.00  0.00           C+0
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HETATM   26  C   UNK     0      -2.995   0.953   0.051  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.154   2.391   0.500  0.00  0.00           C+0
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HETATM   32  C   UNK     0       0.151   0.281   1.178  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.925   1.226   0.622  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.857   0.758  -0.244  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.389   0.033  -1.451  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.935  -0.077   0.475  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.068   0.701   0.491  0.00  0.00           O+0
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HETATM   39  C   UNK     0       5.453   1.026  -1.370  0.00  0.00           C+0
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HETATM   42  O   UNK     0       6.967  -0.421  -2.404  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.853   0.916  -0.675  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.732  -0.191  -0.640  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.105  -0.019  -0.780  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.063  -1.180  -0.748  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.522   1.158  -0.937  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.136   0.972   0.658  0.00  0.00           C+0
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HETATM   50  O   UNK     0       6.173  -0.001   0.706  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.397  -0.347   1.883  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.184  -1.207   2.652  0.00  0.00           N+0
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HETATM   64  H   UNK     0      -5.328   2.342   3.251  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.938  -2.143   0.404  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.343  -2.930   1.926  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.606  -2.130  -0.162  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.641  -3.479  -0.628  0.00  0.00           H+0
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HETATM   73  H   UNK     0      -8.494   1.482  -0.977  0.00  0.00           H+0
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HETATM   78  H   UNK     0      -2.804   3.253  -3.003  0.00  0.00           H+0
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HETATM   80  H   UNK     0      -3.478   2.177  -4.292  0.00  0.00           H+0
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HETATM   82  H   UNK     0      -2.071  -0.060  -1.557  0.00  0.00           H+0
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HETATM   89  H   UNK     0       2.410   1.670  -0.628  0.00  0.00           H+0
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HETATM   97  H   UNK     0       6.756   2.863  -2.715  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.987   1.490  -3.912  0.00  0.00           H+0
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HETATM  100  H   UNK     0       7.112  -1.120  -1.708  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.469   1.849  -0.821  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.878  -0.928  -1.454  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.536  -1.301   0.243  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.545  -2.081  -1.105  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.599   1.966   0.654  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.284  -0.033   2.237  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.674   1.663   2.609  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.062   1.420   1.542  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.334   0.640   2.380  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.597  -2.597   1.144  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.327  -2.917   2.732  0.00  0.00           H+0
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HETATM  114  H   UNK     0       4.686   0.218   2.994  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.017  -1.418   3.581  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.637  -1.184   2.744  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.647  -2.679   1.273  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   30   60                                             
CONECT    4    3    5    9   61                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   62   63   64                                             
CONECT    8    6                                                            
CONECT    9    4   10   65   66                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   67                                             
CONECT   14   13   68   69   70                                             
CONECT   15   13   16   71   72                                             
CONECT   16   15   17   18   73                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   16   74                                             
CONECT   19   18   20   75                                                  
CONECT   20   19   21   76                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   77                                             
CONECT   24   23   78   79   80                                             
CONECT   25   23   26   81   82                                             
CONECT   26   25   27   30   83                                             
CONECT   27   26   28   84   85                                             
CONECT   28   27   29   86                                                  
CONECT   29   28                                                            
CONECT   30   26   31    3   87                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   55   88                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36   89                                             
CONECT   35   34   90   91   92                                             
CONECT   36   34   37   51   93                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   50   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40  100                                                       
CONECT   43   40   44   48  101                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  102  103  104                                             
CONECT   47   45                                                            
CONECT   48   43   49   50  105                                             
CONECT   49   48  106  107  108                                             
CONECT   50   48   38                                                       
CONECT   51   36   52   55  109                                             
CONECT   52   51   53   54                                                  
CONECT   53   52  110  111  112                                             
CONECT   54   52  113  114  115                                             
CONECT   55   51   56   32  116                                             
CONECT   56   55  117                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   51                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  240    0
END

RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₆₁NO₁₆

Average Mass

799.9080 Da

Monoisotopic Mass

799.39903 Da

IUPAC Name

(1R,3R,7S,8R,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4R,5S,6R)-5-{[(2S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](CC(=O)O[C@H](C)C[C@H]2O[C@H]2\C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@@H]1O)N(C)C)OC(C)=O

InChI Identifier

InChI=1S/C39H61NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25,27-29,31-38,46-47H,13,15-18H2,1-10H3/b12-11-/t19-,20-,21-,22+,25+,27+,28-,29+,31+,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1

InChI Key

BSLHJKFVBDZBEO-MRQSWWEKSA-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	511779
Streptomyces halstedii subsp. deltae FERM-P 2504	Bacteria	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	1.44	ALOGPS
logP	1.52	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	215.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.67 m³·mol⁻¹	ChemAxon
Polarizability	82.62 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	Yes	ChemAxon

External Links

Not Available

References

General References

Shimauchi Y, Kubo K, Osumi K, Okamura K, Fukagawa Y, Ishikura T, Lein J: Deltamycins, new macrolide antibiotics. III. Chemical structures. J Antibiot (Tokyo). 1979 Sep;32(9):878-83. doi: 10.7164/antibiotics.32.878. [PubMed:511779 ]

Showing NP-Card for Deltamycin A1 (NP0021540)

MOL for NP0021540 (Deltamycin A1)

3D MOL for NP0021540 (Deltamycin A1)

3D SDF for NP0021540 (Deltamycin A1)

3D-SDF for NP0021540 (Deltamycin A1)

PDB for NP0021540 (Deltamycin A1)

3D PDB for NP0021540 (Deltamycin A1)

SMILES for NP0021540 (Deltamycin A1)

INCHI for NP0021540 (Deltamycin A1)

Structure for NP0021540 (Deltamycin A1)

3D Structure for NP0021540 (Deltamycin A1)