NP-MRD: Showing NP-Card for Fredericamycin C1 (NP0005734)

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Record Information

Version

2.0

Created at

2020-12-09 02:54:01 UTC

Updated at

2021-07-15 16:52:50 UTC

NP-MRD ID

NP0005734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fredericamycin C1

Provided By

NPAtlas

Description

Fredericamycin C1 is found in Streptomyces griseus. Based on a literature review very few articles have been published on Fredericamycin C1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118223D          

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M  END

     RDKit          3D

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  Mrv1652306242118223D          

 63 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C(OC([H])([H])[H])=C1[H])C(O[H])=C1C(=C3O[H])C2=C(C([H])=C3C([H])=C(OC(=O)C3=C2O[H])C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H22O10/c1-3-4-5-6-14-10-13-9-12-7-8-15-20(18(12)27(35)19(13)31(39)41-14)28(36)24-23(25(15)33)30(38)22-21(29(24)37)16(32)11-17(40-2)26(22)34/h3-6,9-11,32-36H,7-8H2,1-2H3/b4-3+,6-5+

> <INCHI_KEY>
LKKMROHYZXHINZ-VNKDHWASSA-N

> <FORMULA>
C31H22O10

> <MOLECULAR_WEIGHT>
554.507

> <EXACT_MASS>
554.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
59.73720794712753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,10,13,15,16-pentahydroxy-11-methoxy-3-[(1E,3Z)-penta-1,3-dien-1-yl]-6,7,9,14-tetrahydro-1H-2-oxahexaphene-1,9,14-trione

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
8.274060200666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.590166928548971

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.010164298988123

> <JCHEM_PKA_STRONGEST_BASIC>
-4.710666779008755

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
152.58839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,10,13,15,16-pentahydroxy-11-methoxy-3-[(1E,3Z)-penta-1,3-dien-1-yl]-6,7-dihydro-2-oxahexaphene-1,9,14-trione

> <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      11.760  -0.920   0.461  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.366  -1.041  -0.142  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.321  -0.737   0.049  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.918  -0.310   0.336  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.979  -0.727  -0.510  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.551  -0.412  -0.391  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.709  -0.979  -1.342  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.358  -0.731  -1.286  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.511  -1.317  -2.193  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.166  -1.091  -2.088  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.655  -0.286  -1.091  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.483   0.323  -0.170  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.056   1.126   0.802  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.871   0.073  -0.294  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.763   0.611   0.625  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.399   1.345   1.550  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.042   0.328   0.507  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.817  -0.051  -1.031  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.392   0.518   0.066  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.758   1.112   1.062  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.798   0.474   0.162  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.553  -0.119  -0.811  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.976  -0.688  -1.918  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.664  -1.301  -2.942  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.565  -0.645  -2.020  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.990  -1.174  -3.281  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.332  -1.803  -3.065  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.019  -0.165  -0.654  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.709  -0.710  -1.545  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.711   0.396   0.497  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.087   0.331   0.666  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.882  -0.242  -0.248  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.702   0.872   1.819  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.068   0.789   1.972  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.801   1.252   3.029  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.936   1.472   2.786  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.576   1.520   2.592  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.808   2.128   3.572  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.970   0.990   1.468  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.502   1.040   1.318  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.911   1.603   2.251  0.00  0.00           O+0
HETATM   42  H   UNK     0      11.906   0.148   0.825  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.792  -1.581   1.335  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.493  -1.113  -0.315  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.454  -1.686  -1.140  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.724  -0.017   1.225  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.619   0.278   1.130  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.307  -1.346  -1.347  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.086  -1.636  -2.134  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.937  -1.948  -2.973  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.530   1.648   1.497  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.977   1.557   1.908  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.588  -1.454  -3.130  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.685  -1.995  -3.638  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.947  -0.373  -4.062  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.864  -1.912  -4.048  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.157  -2.849  -2.700  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.811  -0.680  -1.109  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.727   0.634   3.240  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.271   1.244   4.020  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.231   2.269   2.791  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.418   1.890   3.678  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.261   2.511   4.377  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   51                                                       
CONECT   14   12   15    8                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6                                                       
CONECT   18   11   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   52                                                       
CONECT   21   19   22   40                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   53                                                       
CONECT   25   23   26   18                                                  
CONECT   26   25   27   54   55                                             
CONECT   27   26   10   56   57                                             
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   39                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   58                                                       
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   59   60   61                                             
CONECT   36   33   37   62                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   63                                                       
CONECT   39   37   40   30                                                  
CONECT   40   39   41   21                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   13                                                            
CONECT   52   20                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   32                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   38                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

RDKit          3D

63 68  0  0  0  0  0  0  0  0999 V2000
   11.7597   -0.9203    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664   -1.0414   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3209   -0.7373    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -0.3095    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9785   -0.7271   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -0.4119   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -0.9788   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.7307   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -1.3173   -2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -1.0915   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.2857   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.3229   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.1260    0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.0730   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.6114    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    1.3445    1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.3276    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.0509   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.5179    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.1123    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.4735    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -0.1191   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -0.6877   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -1.3005   -2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -0.6447   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.1739   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.8032   -3.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -0.1651   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089   -0.7102   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.3955    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0867    0.3314    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821   -0.2421   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    0.8721    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0684    0.7893    1.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8007    1.2524    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357    1.4718    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    1.5199    2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    2.1284    3.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    0.9895    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    1.0396    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.6033    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9058    0.1482    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922   -1.5810    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4934   -1.1134   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -1.6856   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237   -0.0172    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    0.2784    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -1.3459   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -1.6363   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -1.9478   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.6477    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    1.5572    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -1.4542   -3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -1.9946   -3.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.3729   -4.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -1.9116   -4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -2.8494   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110   -0.6797   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7272    0.6337    3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713    1.2438    4.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2310    2.2692    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    1.8900    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    2.5107    4.3770 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  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 17  6  1  0
 25 18  1  0
 39 30  1  0
 14  8  1  0
 40 21  1  0
 27 10  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  9 50  1  0
 13 51  1  0
 20 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 32 58  1  0
 35 59  1  0
 35 60  1  0
 35 61  1  0
 36 62  1  0
 38 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₂₂O₁₀

Average Mass

554.5070 Da

Monoisotopic Mass

554.12130 Da

IUPAC Name

8,10,13,15,16-pentahydroxy-11-methoxy-3-[(1E,3Z)-penta-1,3-dien-1-yl]-6,7,9,14-tetrahydro-1H-2-oxahexaphene-1,9,14-trione

Traditional Name

8,10,13,15,16-pentahydroxy-11-methoxy-3-[(1E,3Z)-penta-1,3-dien-1-yl]-6,7-dihydro-2-oxahexaphene-1,9,14-trione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C3=C(CCC4=C3C(O)=C3C(=O)OC(\C=C\C=C\C)=CC3=C4)C(O)=C1C2=O

InChI Identifier

InChI=1S/C31H22O10/c1-3-4-5-6-14-10-13-9-12-7-8-15-20(18(12)27(35)19(13)31(39)41-14)28(36)24-23(25(15)33)30(38)22-21(29(24)37)16(32)11-17(40-2)26(22)34/h3-6,9-11,32-36H,7-8H2,1-2H3/b4-3+,6-5+

InChI Key

LKKMROHYZXHINZ-VNKDHWASSA-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	15745120

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	4.51	ALOGPS
logP	8.27	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.59 m³·mol⁻¹	ChemAxon
Polarizability	59.74 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

NPA016645

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9447880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11272872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fredericamycin C1 (NP0005734)

MOL for NP0005734 (Fredericamycin C1)

3D MOL for NP0005734 (Fredericamycin C1)

3D SDF for NP0005734 (Fredericamycin C1)

3D-SDF for NP0005734 (Fredericamycin C1)

PDB for NP0005734 (Fredericamycin C1)

3D PDB for NP0005734 (Fredericamycin C1)

SMILES for NP0005734 (Fredericamycin C1)

INCHI for NP0005734 (Fredericamycin C1)

Structure for NP0005734 (Fredericamycin C1)

3D Structure for NP0005734 (Fredericamycin C1)