NP-MRD: Showing NP-Card for 4-O,3'-O-didemethyl mutactimycin (NP0023836)

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Record Information

Version

2.0

Created at

2021-01-06 08:52:26 UTC

Updated at

2021-07-15 17:42:49 UTC

NP-MRD ID

NP0023836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-O,3'-O-didemethyl mutactimycin

Provided By

NPAtlas

Description

4-O,3'-O-didemethyl mutactimycin is found in Streptomyces. 4-O,3'-O-didemethyl mutactimycin was first documented in 1998 (PMID: 9766460). Based on a literature review very few articles have been published on 4-O,3'-O-didemethyl mutactimycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121053D          

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M  END

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M  END


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    2.5941    1.3337    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    1.4705    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    2.6082    1.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1435   -3.9554    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8714   -0.5815    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    1.4620    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -3.6049    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -2.0814   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    4.5939    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    3.9161    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    4.5392   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    5.5258   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9359    4.6015   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8630   -0.7985   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.6417   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -1.4939   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612   -0.0617   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    0.0674   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.7815   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6592   -3.5275   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7  2  1  0  0  0  0
 18 11  1  0  0  0  0
 36 28  1  0  0  0  0
 19  5  1  0  0  0  0
 26 14  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
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 25 52  1  0  0  0  0
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 35 63  1  0  0  0  0
 36 64  1  1  0  0  0
 37 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C(O[H])=C3C(=O)C2=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O11/c1-8-4-5-10-14(17(8)27)22(32)16-15(19(10)29)20(30)11-6-26(3,35)7-12(13(11)21(16)31)37-25-24(34)23(33)18(28)9(2)36-25/h4-5,9,12,18,23-25,27-28,30-31,33-35H,6-7H2,1-3H3/t9-,12-,18-,23+,24+,25-,26+/m0/s1

> <INCHI_KEY>
KFOKBTLLYXTWHL-OJPOHHCHSA-N

> <FORMULA>
C26H28O11

> <MOLECULAR_WEIGHT>
516.499

> <EXACT_MASS>
516.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51712049442747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,10S)-1,6,8,11-tetrahydroxy-2,8-dimethyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
2.790013094333334

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.761409922680672

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.072288309201891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.918709423800512

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
128.26630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,10S)-1,6,8,11-tetrahydroxy-2,8-dimethyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 29 30  1  0
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 19  5  1  0
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 32 60  1  6
 33 61  1  0
 34 62  1  1
 35 63  1  0
 36 64  1  1
 37 65  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       7.192  -3.104   2.058  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.369  -1.890   1.884  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.864  -0.661   2.202  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.092   0.462   2.037  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.792   0.295   1.536  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.263  -0.934   1.206  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.060  -2.046   1.381  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.621  -3.297   1.081  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.904  -1.059   0.690  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.405  -2.152   0.386  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.045   0.129   0.503  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.743   0.040   0.015  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.199  -1.163  -0.320  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.038   1.203  -0.142  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.532   2.397   0.199  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.813   2.488   0.679  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.411   3.684   1.032  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.594   1.334   0.838  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.952   1.470   1.355  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.412   2.608   1.649  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.223   3.695   0.048  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.125   3.467  -1.183  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.825   4.739  -1.543  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.324   3.026  -2.252  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.113   2.423  -0.738  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.386   1.054  -0.639  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.268   0.276   0.060  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.998  -0.662  -0.586  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.346  -0.235  -0.431  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.254  -0.931  -1.173  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.133  -0.568  -2.640  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.069  -2.406  -0.953  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.260  -3.111  -0.941  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.270  -2.599   0.309  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.144  -3.955   0.554  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.847  -2.025   0.091  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.290  -2.882  -0.852  0.00  0.00           O+0
HETATM   38  H   UNK     0       8.087  -2.855   2.669  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.587  -3.512   1.101  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.636  -3.907   2.561  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.871  -0.582   2.585  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.429   1.462   2.271  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.790  -3.605   0.740  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.444  -2.081  -0.335  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.029   4.594   0.995  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.868   3.916   0.894  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.409   4.539  -0.209  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.599   5.526  -0.794  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.612   5.072  -2.580  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.936   4.601  -1.501  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.585   3.357  -2.105  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.458   2.712   0.285  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.935   2.304  -1.450  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.377   0.715  -1.694  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.863  -0.799  -1.647  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.308  -0.642  -0.860  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.042  -1.494  -3.238  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.061  -0.062  -3.016  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.262   0.067  -2.810  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.488  -2.781  -1.845  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.046  -3.998  -0.521  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.714  -2.034   1.149  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.724  -4.096   1.443  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.264  -2.001   1.007  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.659  -3.527  -0.498  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7   43                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   44                                                       
CONECT   14   12   15   26                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   45                                                       
CONECT   18   16   19   11                                                  
CONECT   19   18   20    5                                                  
CONECT   20   19                                                            
CONECT   21   15   22   46   47                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   48   49   50                                             
CONECT   24   22   51                                                       
CONECT   25   22   26   52   53                                             
CONECT   26   25   27   14   54                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   36   55                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   56                                             
CONECT   31   30   57   58   59                                             
CONECT   32   30   33   34   60                                             
CONECT   33   32   61                                                       
CONECT   34   32   35   36   62                                             
CONECT   35   34   63                                                       
CONECT   36   34   37   28   64                                             
CONECT   37   36   65                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    8                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    7.1925   -3.1040    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -1.8897    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642   -0.6607    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    0.4617    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0453    0.1287    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.0404    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -1.1629   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.2028   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0688   -2.4063   -0.9525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2602   -3.1109   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1435   -3.9554    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.0252    0.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2902   -2.8818   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -2.8546    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866   -3.5124    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357   -3.9073    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8714   -0.5815    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    1.4620    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -3.6049    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -2.0814   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    4.5939    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    3.9161    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    4.5392   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    5.5258   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    5.0718   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    4.6015   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.3570   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.7115    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    2.3041   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.7151   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.7985   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.6417   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -1.4939   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612   -0.0617   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    0.0674   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.7815   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -3.9984   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -2.0337    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -4.0960    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -2.0011    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -3.5275   -0.4982 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
  6  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
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 16 18  2  0
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 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
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 27 28  1  0
 28 29  1  0
 29 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  7  2  1  0
 18 11  1  0
 36 28  1  0
 19  5  1  0
 26 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  8 43  1  0
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 26 54  1  6
 28 55  1  6
 30 56  1  1
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  1
 35 63  1  0
 36 64  1  1
 37 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Dimethyl mutactimycin	MeSH

Chemical Formula

C₂₆H₂₈O₁₁

Average Mass

516.4990 Da

Monoisotopic Mass

516.16316 Da

IUPAC Name

(8R,10S)-1,6,8,11-tetrahydroxy-2,8-dimethyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

(8R,10S)-1,6,8,11-tetrahydroxy-2,8-dimethyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2C[C@](C)(O)CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC(C)=C2O)C4=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H28O11/c1-8-4-5-10-14(17(8)27)22(32)16-15(19(10)29)20(30)11-6-26(3,35)7-12(13(11)21(16)31)37-25-24(34)23(33)18(28)9(2)36-25/h4-5,9,12,18,23-25,27-28,30-31,33-35H,6-7H2,1-3H3/t9-,12-,18-,23+,24+,25-,26+/m0/s1

InChI Key

KFOKBTLLYXTWHL-OJPOHHCHSA-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	NPAtlas	9766460

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	0.88	ALOGPS
logP	2.79	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.27 m³·mol⁻¹	ChemAxon
Polarizability	52.52 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	No	ChemAxon

External Links

NPAtlas ID

NPA001737

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8431467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10255983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Speitling M, Nattewan P, Yazawa K, Mikami Y, Grun-Wollny I, Ritzau M, Laatsch H, Grafe U: Demethyl mutactimycins, new anthracycline antibiotics from Nocardia and Streptomyces strains. J Antibiot (Tokyo). 1998 Aug;51(8):693-8. doi: 10.7164/antibiotics.51.693. [PubMed:9766460 ]

Showing NP-Card for 4-O,3'-O-didemethyl mutactimycin (NP0023836)

MOL for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

3D MOL for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

3D SDF for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

3D-SDF for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

PDB for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

3D PDB for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

SMILES for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

INCHI for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

Structure for NP0023836 (4-O,3'-O-didemethyl mutactimycin)

3D Structure for NP0023836 (4-O,3'-O-didemethyl mutactimycin)