NP-MRD: Showing NP-Card for 18-Dihydro-9-propionylmaridomycin III (NP0062017)

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Record Information

Version

2.0

Created at

2022-04-28 06:42:13 UTC

Updated at

2022-04-28 06:42:13 UTC

NP-MRD ID

NP0062017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-Dihydro-9-propionylmaridomycin III

Description

(1S,3S,7S,8R,9R,10R,12S,13R,14E,16S)-9-{[(2S,3R,4R,5R,6S)-4-(dimethylamino)-3-hydroxy-5-{[(2R,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-(2-hydroxyethyl)-8-methoxy-3,12-dimethyl-5-oxo-7-(propanoyloxy)-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-13-yl propanoate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 18-Dihydro-9-propionylmaridomycin III is found in Nocardia mexicana IFO 3927. Based on a literature review very few articles have been published on (1S,3S,7S,8R,9R,10R,12S,13R,14E,16S)-9-{[(2S,3R,4R,5R,6S)-4-(dimethylamino)-3-hydroxy-5-{[(2R,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-(2-hydroxyethyl)-8-methoxy-3,12-dimethyl-5-oxo-7-(propanoyloxy)-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-13-yl propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208422D          

 62 65  0  0  1  0            999 V2000
    0.4796   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -1.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8027   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3683    0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.8799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0756   -1.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8333   -2.0258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9293   -2.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8485   -3.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0909   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7678   -2.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4751   -4.8043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0559   -4.9707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9598   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672   -6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1241    1.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
 15 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 35  1  6  0  0  0
 32 36  1  1  0  0  0
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 37 38  1  0  0  0  0
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 10 55  1  6  0  0  0
 55 56  1  0  0  0  0
  9 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
  4 62  1  6  0  0  0
M  END

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
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   -2.2661   -5.8570   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -4.5272   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2966   -2.1874   -0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7940   -2.1303   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6946   -3.6957    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2113   -0.8767    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0432    1.6136    2.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5961    3.3546    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014    4.5791    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208422D          

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M  END
> <DATABASE_ID>
NP0062017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@H]1[C@H](C)O[C@@H](C[C@]1(C)O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](CCO)C[C@H](C)[C@@H](OC(=O)CC)\C=C\[C@@H]3O[C@H]3C[C@H](C)OC(=O)C[C@H](OC(=O)CC)[C@H]2OC)[C@H](O)[C@H]1N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H73NO17/c1-12-32(47)58-28-15-16-29-30(57-29)20-24(5)54-35(50)21-31(59-33(48)13-2)41(53-11)40(27(17-18-46)19-23(28)4)62-43-38(51)37(45(9)10)39(25(6)56-43)61-36-22-44(8,52)42(26(7)55-36)60-34(49)14-3/h15-16,23-31,36-43,46,51-52H,12-14,17-22H2,1-11H3/b16-15+/t23-,24-,25-,26-,27-,28-,29-,30-,31-,36+,37+,38+,39-,40+,41+,42-,43-,44-/m0/s1

> <INCHI_KEY>
KBFCQYXELISVHG-TZTIRUGXSA-N

> <FORMULA>
C44H73NO17

> <MOLECULAR_WEIGHT>
888.058

> <EXACT_MASS>
887.487849895

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.44453117482445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7S,8R,9R,10R,12S,13R,14E,16S)-9-{[(2S,3R,4R,5R,6S)-4-(dimethylamino)-3-hydroxy-5-{[(2R,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-(2-hydroxyethyl)-8-methoxy-3,12-dimethyl-5-oxo-13-(propanoyloxy)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.5142814173333314

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.820741095298636

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709971742075282

> <JCHEM_PKA_STRONGEST_BASIC>
8.594778877255044

> <JCHEM_POLAR_SURFACE_AREA>
227.80999999999997

> <JCHEM_REFRACTIVITY>
219.68460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7S,8R,9R,10R,12S,13R,14E,16S)-9-{[(2S,3R,4R,5R,6S)-4-(dimethylamino)-3-hydroxy-5-{[(2R,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-(2-hydroxyethyl)-8-methoxy-3,12-dimethyl-5-oxo-13-(propanoyloxy)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       0.895  -3.184   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.130  -2.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.365  -1.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.186   0.186   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.421   1.106   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.835   0.497   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.070   1.417   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.014  -1.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.429  -1.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.608  -3.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.022  -3.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.201  -5.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.966  -6.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.552  -5.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.317  -6.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.903  -5.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.724  -4.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.309  -3.793   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.496  -8.071   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.261  -8.991   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.847  -8.382   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.441 -10.521   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.206 -11.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.373  -4.092   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.616  -5.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.795  -7.450   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.209  -8.060   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.257  -2.861   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.671  -3.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.906  -2.551   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.321  -3.161   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.500  -4.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.265  -5.610   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.851  -5.001   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.444  -7.140   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.914  -5.300   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.093  -6.829   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.508  -7.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.687  -8.968   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.452  -9.888   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.038  -9.279   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.858  -7.749   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.803 -10.199   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.631 -11.418   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.045 -12.027   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.280 -11.107   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.225 -13.557   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.639 -14.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.222  -8.842   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.649 -10.170   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      15.556  -2.240   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      16.970  -2.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.376  -0.711   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.727  -1.021   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.843  -2.252   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.345  -1.914   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.664  -0.722   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.484   0.807   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.698   2.131   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.719   1.727   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.540   3.257   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.772   0.796   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   62                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   57                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    1    2                                                  
CONECT   19   15   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   54                                                  
CONECT   31   30   32   51                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   49   50                                             
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   39                                                            
CONECT   50   39                                                            
CONECT   51   31   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   30                                                            
CONECT   55   10   56                                                       
CONECT   56   55                                                            
CONECT   57    9   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62    4                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,7S,8R,9R,10R,12S,13R,14E,16S)-9-{[(2S,3R,4R,5R,6S)-4-(dimethylamino)-3-hydroxy-5-{[(2R,4S,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-(2-hydroxyethyl)-8-methoxy-3,12-dimethyl-5-oxo-7-(propanoyloxy)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-13-yl propanoic acid	Generator

Chemical Formula

C₄₄H₇₃NO₁₇

Average Mass

888.0580 Da

Monoisotopic Mass

887.48785 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H]1[C@H](C)O[C@@H](C[C@]1(C)O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](CCO)C[C@H](C)[C@@H](OC(=O)CC)\C=C\[C@@H]3O[C@H]3C[C@H](C)OC(=O)C[C@H](OC(=O)CC)[C@H]2OC)[C@H](O)[C@H]1N(C)C

InChI Identifier

InChI=1S/C44H73NO17/c1-12-32(47)58-28-15-16-29-30(57-29)20-24(5)54-35(50)21-31(59-33(48)13-2)41(53-11)40(27(17-18-46)19-23(28)4)62-43-38(51)37(45(9)10)39(25(6)56-43)61-36-22-44(8,52)42(26(7)55-36)60-34(49)14-3/h15-16,23-31,36-43,46,51-52H,12-14,17-22H2,1-11H3/b16-15+/t23-,24-,25-,26-,27-,28-,29-,30-,31-,36+,37+,38+,39-,40+,41+,42-,43-,44-/m0/s1

InChI Key

KBFCQYXELISVHG-TZTIRUGXSA-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
Nocardia mexicana IFO 3927	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.2	ALOGPS
logP	3.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	227.81 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	219.68 m³·mol⁻¹	ChemAxon
Polarizability	94.44 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 18-Dihydro-9-propionylmaridomycin III (NP0062017)

MOL for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

3D MOL for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

3D SDF for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

3D-SDF for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

PDB for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

3D PDB for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

SMILES for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

INCHI for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

Structure for NP0062017 (18-Dihydro-9-propionylmaridomycin III)

3D Structure for NP0062017 (18-Dihydro-9-propionylmaridomycin III)