NP-MRD: Showing NP-Card for 17-hydroxy-isomigrastatin (NP0005986)

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Record Information

Version

2.0

Created at

2020-12-09 03:04:48 UTC

Updated at

2021-07-15 16:53:31 UTC

NP-MRD ID

NP0005986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-hydroxy-isomigrastatin

Provided By

NPAtlas

Description

17-hydroxy-isomigrastatin is found in Streptomyces platensis.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118243D          

 75 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
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 33 70  1  1
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  6
 36 75  1  0
M  END


  Mrv1652306242118243D          

 75 76  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])C([H])([H])\C([H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C(=O)N([H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7-,10-8-,17-11+/t16-,18-,20+,22-,26-,27-/m0/s1

> <INCHI_KEY>
DKAJJLPTJBSTIK-CEUJPWFKSA-N

> <FORMULA>
C27H39NO8

> <MOLECULAR_WEIGHT>
505.608

> <EXACT_MASS>
505.26756722

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55547989443741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R,5S,6E)-2-hydroxy-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.0367754483333327

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.776903964188392

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795732465104862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766622886535247

> <JCHEM_POLAR_SURFACE_AREA>
139.23

> <JCHEM_REFRACTIVITY>
135.67759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,5S,6E)-2-hydroxy-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
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   -0.7013    1.5535    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.6154   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.1400    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.8556   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.2827   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    2.0019   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -1.8370   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.7511   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.1293   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -2.6345   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    0.4285   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -0.2911   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183   -2.5837   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -1.8577   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -0.9589   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3317   -2.9639    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6501   -0.4004    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.9110    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.5574    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    0.8798    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -1.8900    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -1.4333   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13 14  1  0
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 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 13 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  3  1  0
 32 25  1  0
  1 37  1  0
  1 38  1  0
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  3 40  1  6
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  5 42  1  0
  6 43  1  0
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  8 47  1  0
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 13 49  1  6
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 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  6
 36 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.524  -3.953   0.972  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.286  -2.788   1.617  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.486  -1.615   0.821  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.602  -0.911   1.366  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.407  -0.107   0.709  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.207   0.147  -0.724  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.525   1.484  -0.838  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.902   1.794  -2.109  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.744   2.431  -2.187  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.976   2.884  -1.043  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.645   4.111  -1.064  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.580   2.176   0.014  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.898   1.039   0.303  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.521   1.447   0.798  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.356   2.145   2.076  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.546   1.155   0.075  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.954   1.443   0.342  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.528   2.189  -0.884  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.763   0.193   0.473  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.365   0.077   1.535  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.822  -0.801  -0.586  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.791  -0.676  -1.667  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.550  -1.847  -2.508  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.230  -0.555  -1.480  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.009  -1.620  -0.845  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.504  -1.118  -0.950  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.471   0.189  -0.256  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.971   1.228  -0.709  0.00  0.00           O+0
HETATM   29  N   UNK     0       6.813   0.259   1.033  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.296  -0.980   1.532  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.303  -1.225   2.762  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.749  -1.975   0.563  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.562   0.059   1.276  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.240   0.822   2.326  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.203  -0.996   0.517  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.147  -0.660  -0.871  0.00  0.00           O+0
HETATM   37  H   UNK     0      -3.835  -4.052   0.080  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.531  -4.112   0.565  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.258  -4.786   1.652  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.820  -2.106  -0.160  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.844  -1.028   2.442  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.247   0.390   1.230  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.248   0.313  -1.153  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.808  -0.655  -1.326  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.306   2.256  -0.557  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.805   1.537   0.009  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.419   1.481  -3.029  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.356   2.622  -3.226  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.716   0.503  -0.642  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.881   3.124   2.116  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.695   2.362   2.271  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.701   1.554   2.955  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.323   0.615  -0.878  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.157   2.140   1.172  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.968   1.856  -1.769  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.291   3.283  -0.788  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.594   2.002  -1.008  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.759  -1.837  -0.172  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.759  -0.751  -1.089  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.426   0.129  -2.430  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.778  -2.635  -1.988  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.489   0.429  -0.923  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.672  -0.291  -2.516  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.018  -2.584  -1.438  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.163  -1.858  -0.496  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.653  -0.959  -2.033  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.705   1.113   1.582  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.332  -2.964   0.735  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.699  -2.160   0.756  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.650  -0.400   1.804  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.924   1.911   2.241  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.839   0.557   3.356  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.326   0.880   2.334  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.469  -1.890   0.487  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.354  -1.433  -1.435  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   35   40                                             
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   47                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   33   49                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   50   51   52                                             
CONECT   16   14   17   53                                                  
CONECT   17   16   18   19   54                                             
CONECT   18   17   55   56   57                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   58   59                                             
CONECT   22   21   23   24   60                                             
CONECT   23   22   61                                                       
CONECT   24   22   25   62   63                                             
CONECT   25   24   26   32   64                                             
CONECT   26   25   27   65   66                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   67                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   68   69                                             
CONECT   33   13   34   35   70                                             
CONECT   34   33   71   72   73                                             
CONECT   35   33   36    3   74                                             
CONECT   36   35   75                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   29                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

RDKit          3D

75 76  0  0  0  0  0  0  0  0999 V2000
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   -0.8807    3.1245    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    2.3622    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.5535    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.6154   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.1400    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.8556   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    3.2827   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    2.0019   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -1.8370   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.7511   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.1293   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -2.6345   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    0.4285   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -0.2911   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183   -2.5837   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -1.8577   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -0.9589   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    1.1127    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -2.9639    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -2.1599    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.4004    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.9110    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.5574    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    0.8798    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -1.8900    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -1.4333   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
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 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  3  1  0
 32 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
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 15 51  1  0
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 26 66  1  0
 29 67  1  0
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 33 70  1  1
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  6
 36 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉NO₈

Average Mass

505.6080 Da

Monoisotopic Mass

505.26757 Da

IUPAC Name

4-[(2R,5S,6E)-2-hydroxy-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

Traditional Name

4-[(2R,5S,6E)-2-hydroxy-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/CC\C=C/C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1

InChI Identifier

InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7-,10-8-,17-11+/t16-,18-,20+,22-,26-,27-/m0/s1

InChI Key

DKAJJLPTJBSTIK-CEUJPWFKSA-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 platensis	NPAtlas	16117518

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	1.9	ALOGPS
logP	2.04	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.68 m³·mol⁻¹	ChemAxon
Polarizability	53.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for 17-hydroxy-isomigrastatin (NP0005986)

MOL for NP0005986 (17-hydroxy-isomigrastatin)

3D MOL for NP0005986 (17-hydroxy-isomigrastatin)

3D SDF for NP0005986 (17-hydroxy-isomigrastatin)

3D-SDF for NP0005986 (17-hydroxy-isomigrastatin)

PDB for NP0005986 (17-hydroxy-isomigrastatin)

3D PDB for NP0005986 (17-hydroxy-isomigrastatin)

SMILES for NP0005986 (17-hydroxy-isomigrastatin)

INCHI for NP0005986 (17-hydroxy-isomigrastatin)

Structure for NP0005986 (17-hydroxy-isomigrastatin)

3D Structure for NP0005986 (17-hydroxy-isomigrastatin)