NP-MRD: Showing NP-Card for Fredericamycin E (NP0007517)

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Record Information

Version

2.0

Created at

2020-12-09 04:22:45 UTC

Updated at

2021-07-15 16:57:48 UTC

NP-MRD ID

NP0007517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fredericamycin E

Provided By

NPAtlas

Description

Fredericamycin E is found in Streptomyces griseus. Fredericamycin E was first documented in 2008 (PMID: 18232659). Based on a literature review very few articles have been published on Fredericamycin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118413D          

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M  END
> <DATABASE_ID>
NP0007517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(O[H])C2=C(O[H])C3=C(C(=O)C(=O)[C@]4(C5=C(C([H])=C6C([H])=C(N([H])C(=O)C6=C5O[H])C(\[H])=C(/[H])C([H])=C([H])C([H])([H])[H])C([H])([H])C4([H])[H])C3=O)C(O[H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1

> <INCHI_KEY>
CBYHZVAGTILQJR-GSIWLMKGSA-N

> <FORMULA>
C31H23NO10

> <MOLECULAR_WEIGHT>
569.522

> <EXACT_MASS>
569.132195945

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
59.62942648717948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5,8,9,9',10-pentahydroxy-7-methoxy-3'-[(1E)-penta-1,3-dien-1-yl]-1',2',3,4,6',7'-hexahydro-1H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,1',3,4-tetrone

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
5.881162761666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.692429775544891

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0380207013971114

> <JCHEM_PKA_STRONGEST_BASIC>
-4.783318731575422

> <JCHEM_POLAR_SURFACE_AREA>
190.68999999999997

> <JCHEM_REFRACTIVITY>
154.74049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5,8,9,9',10-pentahydroxy-7-methoxy-3'-[(1E)-penta-1,3-dien-1-yl]-6',7'-dihydro-2'H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,1',3,4-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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       9.540   2.996   2.571  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.188   2.472   1.280  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.257   1.781   0.793  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.260   1.041   0.272  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.176   0.462  -0.984  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.921  -0.217  -1.250  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.853   0.744  -0.973  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.540   0.415  -1.076  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.583   1.426  -0.855  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.242   1.125  -1.005  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.819  -0.145  -1.350  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.818  -1.086  -1.552  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.403  -2.373  -1.906  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.167  -0.853  -1.437  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.185  -1.746  -1.699  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.914  -2.912  -2.038  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.508  -1.390  -1.595  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.633  -0.151  -1.345  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.059   1.289  -1.464  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.124   2.092  -1.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.224  -0.925  -2.450  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.527  -1.455  -3.377  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.679  -1.071  -2.474  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.236  -1.267  -3.587  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.374  -0.978  -1.196  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.679  -0.773  -0.047  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.392  -0.683   1.162  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.711  -0.479   2.305  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.777  -0.805   1.163  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.510  -0.843   2.335  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.939  -0.634   3.554  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.902  -1.088   2.335  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.587  -1.148   3.575  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.986  -1.572   3.465  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.520  -1.279   1.177  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.824  -1.246  -0.063  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.576  -1.450  -1.171  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.479  -1.014  -0.033  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.765  -1.101  -1.214  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.412  -1.305  -2.366  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.234  -0.631  -0.050  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.547  -0.871   0.909  0.00  0.00           O+0
HETATM   43  H   UNK     0       8.678   3.650   2.936  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.769   2.254   3.345  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.370   3.754   2.439  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.901   2.725   0.402  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.821   1.578   2.135  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.309   0.806   0.816  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.022   0.552  -1.590  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.185   1.732  -0.705  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.954   2.401  -0.585  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.934  -3.139  -2.037  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.259  -2.122  -1.828  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.411   1.532  -2.490  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.884   1.496  -0.711  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.016   2.652  -0.069  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.360   2.829  -1.861  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.829  -0.460   2.655  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.087  -0.178   3.709  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.601  -0.704   3.397  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.182  -2.147   4.380  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.060  -2.308   2.622  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.607  -1.456   1.095  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.438  -1.504  -2.123  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.374  -1.501  -3.274  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   52                                                       
CONECT   14   12   15    8                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6   53                                                  
CONECT   18   11   19   21   41                                             
CONECT   19   18   20   54   55                                             
CONECT   20   19   10   56   57                                             
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   58                                                       
CONECT   29   27   30   38                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   59                                                       
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   60   61   62                                             
CONECT   35   32   36   63                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   64                                                       
CONECT   38   36   39   29                                                  
CONECT   39   38   40   25                                                  
CONECT   40   39   65                                                       
CONECT   41   26   42   18                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   13                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   28                                                            
CONECT   59   31                                                            
CONECT   60   34                                                            
CONECT   61   34                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   37                                                            
CONECT   65   40                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
    9.5404    2.9957    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1876    2.4717    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    1.7810    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    1.0412    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    0.4617   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206   -0.2167   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    0.7444   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    0.4153   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    1.4263   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    1.1246   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -0.1449   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.0864   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.3726   -1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.8525   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -1.7465   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -2.9123   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -1.3900   -1.5953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.1513   -1.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0593    1.2891   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.0925   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -0.9249   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.4551   -3.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.0705   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.2666   -3.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.9784   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.7732   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.6832    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.4794    2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.8054    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -0.8430    2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -0.6338    3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015   -1.0879    2.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5867   -1.1479    3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9858   -1.5723    3.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198   -1.2790    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -1.2464   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764   -1.4498   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -1.0145   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -1.1006   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -1.3051   -2.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -0.6312   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.8713    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783    3.6496    2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7689    2.2539    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    3.7542    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012    2.7255    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208    1.5779    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.8062    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    0.5518   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    1.7321   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.4012   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -3.1390   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -2.1218   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    1.5316   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    1.4965   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    2.6524   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.8291   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -0.4599    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868   -0.1777    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015   -0.7044    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821   -2.1465    4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0599   -2.3077    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6074   -1.4565    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4379   -1.5045   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   -1.5006   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 26 41  1  0
 41 42  2  0
 17  6  1  0
 41 18  1  0
 14  8  1  0
 39 25  1  0
 20 10  1  0
 38 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 13 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 28 58  1  0
 31 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 37 64  1  0
 40 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₂₃NO₁₀

Average Mass

569.5220 Da

Monoisotopic Mass

569.13220 Da

IUPAC Name

(2R)-5,8,9,9',10-pentahydroxy-7-methoxy-3'-[(1E)-penta-1,3-dien-1-yl]-1',2',3,4,6',7'-hexahydro-1H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,1',3,4-tetrone

Traditional Name

(2R)-5,8,9,9',10-pentahydroxy-7-methoxy-3'-[(1E)-penta-1,3-dien-1-yl]-6',7'-dihydro-2'H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,1',3,4-tetrone

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C(O)=C1)C(O)=C1C(=O)C(=O)[C@@]3(CCC4=C3C(O)=C3C(=O)NC(\C=C\C=C\C)=CC3=C4)C(=O)C1=C2O

InChI Identifier

InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1

InChI Key

CBYHZVAGTILQJR-GSIWLMKGSA-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 griseus	NPAtlas	18232659

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	3.81	ALOGPS
logP	5.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	190.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	154.74 m³·mol⁻¹	ChemAxon
Polarizability	59.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008233

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23314707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44448279

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Y, Luo Y, Ju J, Wendt-Pienkowski E, Rajski SR, Shen B: Identification of fredericamycin E from Streptomyces griseus: Insights into fredericamycin A biosynthesis highlighting carbaspirocycle formation. J Nat Prod. 2008 Mar;71(3):431-7. doi: 10.1021/np070664n. Epub 2008 Jan 31. [PubMed:18232659 ]

Showing NP-Card for Fredericamycin E (NP0007517)

MOL for NP0007517 (Fredericamycin E)

3D MOL for NP0007517 (Fredericamycin E)

3D SDF for NP0007517 (Fredericamycin E)

3D-SDF for NP0007517 (Fredericamycin E)

PDB for NP0007517 (Fredericamycin E)

3D PDB for NP0007517 (Fredericamycin E)

SMILES for NP0007517 (Fredericamycin E)

INCHI for NP0007517 (Fredericamycin E)

Structure for NP0007517 (Fredericamycin E)

3D Structure for NP0007517 (Fredericamycin E)