NP-MRD: Showing NP-Card for Microsclerodermin M (NP0012170)

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Record Information

Version

2.0

Created at

2021-01-05 21:38:04 UTC

Updated at

2021-07-15 17:11:02 UTC

NP-MRD ID

NP0012170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microsclerodermin M

Provided By

NPAtlas

Description

Microsclerodermin M is found in Sorangium. Based on a literature review very few articles have been published on Microsclerodermin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

118122  0  0  0  0            999 V2000
   -4.7672    5.3350   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    4.0398    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    2.9291   -0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4482    2.1514    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996    2.6059    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    0.9709    1.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3538    0.5874    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5079    0.3614    1.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7573   -0.0867    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8103    0.7113    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7282   -0.0855   -0.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3449   -1.3726   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6828   -1.2061   -0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6270   -2.1017    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.0272    0.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -2.6162   -0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6067   -3.1356    0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8160   -2.3060   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0686   -1.1464   -0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121583D          

118122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N(C(=O)C([H])([H])[C@]2(O[H])N([H])C(=O)C([H])([H])[C@@]2([H])N([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N8O12/c1-52-25-37(58)48-31(18-27-22-45-30-16-11-10-15-29(27)30)42(62)47-24-36(57)46-23-28(53)19-34(55)50-39(41(61)43(63)49-33-20-35(56)51-44(33,64)21-38(52)59)40(60)32(54)17-9-4-2-3-6-12-26-13-7-5-8-14-26/h2-16,22,28,31-33,39-41,45,53-54,60-61,64H,17-21,23-25H2,1H3,(H,46,57)(H,47,62)(H,48,58)(H,49,63)(H,50,55)(H,51,56)/b3-2+,9-4+,12-6-/t28-,31-,32+,33-,39-,40-,41+,44-/m1/s1

> <INCHI_KEY>
QHVAQCHLFYOGDB-UIXLQRKESA-N

> <FORMULA>
C44H54N8O12

> <MOLECULAR_WEIGHT>
886.96

> <EXACT_MASS>
886.386119211

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57179058293356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,6S,7R,11R,18R,24aR)-7-[(1S,2S,4E,6E)-1,2-dihydroxy-9-phenylnona-4,6,8-trien-1-yl]-6,11,24a-trihydroxy-18-[(1H-indol-3-yl)methyl]-22-methyl-hexacosahydropyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-3.3519927830000014

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.546814865204292

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.169578252656427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4579273190545425

> <JCHEM_POLAR_SURFACE_AREA>
311.84999999999997

> <JCHEM_REFRACTIVITY>
231.57620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,6S,7R,11R,18R,24aR)-7-[(1S,2S,4E,6E)-1,2-dihydroxy-9-phenylnona-4,6,8-trien-1-yl]-6,11,24a-trihydroxy-18-(1H-indol-3-ylmethyl)-22-methyl-hexadecahydro-1H-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.767   5.335  -0.602  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.429   4.040   0.007  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.357   2.929  -0.123  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.448   2.151   1.144  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.800   2.606   2.122  0.00  0.00           O+0
HETATM    6  N   UNK     0      -6.208   0.971   1.274  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.354   0.587   0.464  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.508   0.361   1.408  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.757  -0.087   0.779  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.810   0.711   0.353  0.00  0.00           C+0
HETATM   11  N   UNK     0     -11.728  -0.086  -0.186  0.00  0.00           N+0
HETATM   12  C   UNK     0     -11.345  -1.373  -0.142  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.011  -2.520  -0.581  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.349  -3.730  -0.374  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.120  -3.778   0.223  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.514  -2.622   0.632  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.115  -1.382   0.459  0.00  0.00           C+0
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HETATM   19  O   UNK     0      -8.022  -0.698  -1.347  0.00  0.00           O+0
HETATM   20  N   UNK     0      -6.098  -1.516  -0.356  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.683  -1.206  -0.432  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.942  -1.799   0.709  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.627  -2.102   1.729  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.538  -2.027   0.690  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.811  -2.616  -0.416  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.853  -3.622   0.154  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.152  -4.001   1.474  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.607  -3.136   0.072  0.00  0.00           C+0
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HETATM   32  C   UNK     0       2.585  -0.488  -0.663  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.680  -1.516  -0.784  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.407  -2.695  -0.068  0.00  0.00           O+0
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HETATM   37  C   UNK     0       5.660   0.059  -1.182  0.00  0.00           C+0
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HETATM   40  C   UNK     0       9.167   0.914  -0.013  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.005   1.795   0.549  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.343   1.455   0.708  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.564   1.145   0.854  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.086  -0.202   0.475  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.225  -1.220   0.226  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.731  -2.452  -0.175  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.066  -2.661  -0.324  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.919  -1.629  -0.070  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.450  -0.404   0.326  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.538   0.009   0.725  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.940  -0.996   1.649  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.344   0.668   1.226  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.848   0.116   2.291  0.00  0.00           O+0
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HETATM   55  C   UNK     0      -0.096   2.052  -0.415  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.707   2.659  -1.553  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.430   3.085  -2.438  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.393   3.241  -3.671  0.00  0.00           O+0
HETATM   59  N   UNK     0      -1.587   3.292  -1.639  0.00  0.00           N+0
HETATM   60  C   UNK     0      -1.128   3.177  -0.248  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.532   4.378   0.062  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.272   2.790   0.641  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.196   3.951   0.694  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.814   4.918   1.424  0.00  0.00           O+0
HETATM   65  H   UNK     0      -4.257   6.165  -0.046  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.851   5.454  -0.662  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.308   5.297  -1.609  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.052   2.292  -0.995  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.384   3.294  -0.322  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.941   0.274   2.040  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.602   1.461  -0.228  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.218  -0.353   2.229  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.757   1.325   1.938  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.859   1.801   0.451  0.00  0.00           H+0
HETATM   75  H   UNK     0     -12.644   0.229  -0.601  0.00  0.00           H+0
HETATM   76  H   UNK     0     -12.982  -2.505  -1.056  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.831  -4.636  -0.695  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.592  -4.718   0.394  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.545  -2.625   1.107  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.363  -2.519  -0.273  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.301  -1.641  -1.407  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.504  -0.090  -0.432  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.003  -1.748   1.539  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.519  -3.067  -1.140  0.00  0.00           H+0
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HETATM   89  H   UNK     0       0.887  -2.679   1.014  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.787  -0.327  -1.765  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.965   0.373  -1.302  0.00  0.00           H+0
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HETATM   95  H   UNK     0       6.680  -2.336  -0.360  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.509   0.014  -2.261  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.134   0.958  -0.801  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.691  -0.733  -1.088  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.295   2.042   0.070  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.554  -0.055  -0.363  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.523   2.731   0.836  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.638   2.733   1.213  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.375   1.782   1.260  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.169  -1.182   0.347  0.00  0.00           H+0
HETATM  105  H   UNK     0      12.037  -3.278  -0.377  0.00  0.00           H+0
HETATM  106  H   UNK     0      14.415  -3.652  -0.643  0.00  0.00           H+0
HETATM  107  H   UNK     0      15.990  -1.778  -0.184  0.00  0.00           H+0
HETATM  108  H   UNK     0      15.107   0.443   0.535  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.423   0.727   0.816  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.307  -1.120   2.369  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.598   2.642   1.465  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.673   1.206  -0.845  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.358   1.960  -2.067  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.209   3.596  -1.258  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.588   3.498  -1.916  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.424   4.566   1.009  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.783   1.913   0.222  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.926   2.499   1.640  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   63                                                  
CONECT    3    2    4   68   69                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   70                                                  
CONECT    7    6    8   18   71                                             
CONECT    8    7    9   72   73                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11   74                                                  
CONECT   11   10   12   75                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   76                                                  
CONECT   14   13   15   77                                                  
CONECT   15   14   16   78                                                  
CONECT   16   15   17   79                                                  
CONECT   17   16    9   12                                                  
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   80                                                  
CONECT   21   20   22   81   82                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   83                                                  
CONECT   25   24   26   84   85                                             
CONECT   26   25   27   28   86                                             
CONECT   27   26   87                                                       
CONECT   28   26   29   88   89                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   90                                                  
CONECT   32   31   33   50   91                                             
CONECT   33   32   34   35   92                                             
CONECT   34   33   93                                                       
CONECT   35   33   36   37   94                                             
CONECT   36   35   95                                                       
CONECT   37   35   38   96   97                                             
CONECT   38   37   39   98                                                  
CONECT   39   38   40   99                                                  
CONECT   40   39   41  100                                                  
CONECT   41   40   42  101                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46  104                                                  
CONECT   46   45   47  105                                                  
CONECT   47   46   48  106                                                  
CONECT   48   47   49  107                                                  
CONECT   49   48   44  108                                                  
CONECT   50   32   51   52  109                                             
CONECT   51   50  110                                                       
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  111                                                  
CONECT   55   54   56   60  112                                             
CONECT   56   55   57  113  114                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  115                                                  
CONECT   60   59   61   62   55                                             
CONECT   61   60  116                                                       
CONECT   62   60   63  117  118                                             
CONECT   63   62   64    2                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   54                                                            
CONECT  112   55                                                            
CONECT  113   56                                                            
CONECT  114   56                                                            
CONECT  115   59                                                            
CONECT  116   61                                                            
CONECT  117   62                                                            
CONECT  118   62                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  244    0
END

RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
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 55112  1  6
 56113  1  0
 56114  1  0
 59115  1  0
 61116  1  0
 62117  1  0
 62118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₄H₅₄N₈O₁₂

Average Mass

886.9600 Da

Monoisotopic Mass

886.38612 Da

IUPAC Name

(3aR,6S,7R,11R,18R,24aR)-7-[(1S,2S,4E,6E)-1,2-dihydroxy-9-phenylnona-4,6,8-trien-1-yl]-6,11,24a-trihydroxy-18-[(1H-indol-3-yl)methyl]-22-methyl-hexacosahydropyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

Traditional Name

(3aR,6S,7R,11R,18R,24aR)-7-[(1S,2S,4E,6E)-1,2-dihydroxy-9-phenylnona-4,6,8-trien-1-yl]-6,11,24a-trihydroxy-18-(1H-indol-3-ylmethyl)-22-methyl-hexadecahydro-1H-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

CAS Registry Number

Not Available

SMILES

CN1CC(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)CC=CC=CC=CC2=CC=CC=C2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O

InChI Identifier

InChI=1S/C44H54N8O12/c1-52-25-37(58)48-31(18-27-22-45-30-16-11-10-15-29(27)30)42(62)47-24-36(57)46-23-28(53)19-34(55)50-39(41(61)43(63)49-33-20-35(56)51-44(33,64)21-38(52)59)40(60)32(54)17-9-4-2-3-6-12-26-13-7-5-8-14-26/h2-16,22,28,31-33,39-41,45,53-54,60-61,64H,17-21,23-25H2,1H3,(H,46,57)(H,47,62)(H,48,58)(H,49,63)(H,50,55)(H,51,56)/t28-,31-,32+,33-,39-,40-,41+,44-/m1/s1

InChI Key

QHVAQCHLFYOGDB-UIXLQRKESA-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
Sorangium	NPAtlas	24124771

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	0.47	ALOGPS
logP	-3.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	311.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	231.58 m³·mol⁻¹	ChemAxon
Polarizability	93.57 Å³	ChemAxon
Number of Rings	5	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

NPA008944

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

139585580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microsclerodermin M (NP0012170)

MOL for NP0012170 (Microsclerodermin M)

3D MOL for NP0012170 (Microsclerodermin M)

3D SDF for NP0012170 (Microsclerodermin M)

3D-SDF for NP0012170 (Microsclerodermin M)

PDB for NP0012170 (Microsclerodermin M)

3D PDB for NP0012170 (Microsclerodermin M)

SMILES for NP0012170 (Microsclerodermin M)

INCHI for NP0012170 (Microsclerodermin M)

Structure for NP0012170 (Microsclerodermin M)

3D Structure for NP0012170 (Microsclerodermin M)