NP-MRD: Showing NP-Card for Napyradiomycin CNQ525.600 (NP0012318)

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Record Information

Version

2.0

Created at

2021-01-05 21:44:08 UTC

Updated at

2021-07-15 17:11:26 UTC

NP-MRD ID

NP0012318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Napyradiomycin CNQ525.600

Provided By

NPAtlas

Description

Napyradiomycin CNQ525.600 is found in Actinomyces sp. Based on a literature review very few articles have been published on Napyradiomycin CNQ525.600.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117073D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117073D          

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    1.9751    3.1964   -1.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4818    3.2214   -1.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8  2  1  0  0  0  0
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 33  6  1  0  0  0  0
  1 35  1  0  0  0  0
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  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
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 32 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C(=C1[H])C(=O)[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])[C@]1([H])C2=O)C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(Br)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34Br2O6/c1-12-15(29)9-13-19(20(12)30)21(31)14-10-18(28)24(4,5)34-26(14,22(13)32)11-16-23(2,3)17(27)7-8-25(16,6)33/h9,14,16-18,29-30,33H,7-8,10-11H2,1-6H3/t14-,16+,17+,18-,25+,26-/m1/s1

> <INCHI_KEY>
GQSXTXLHELBDSQ-CJWPEDLKSA-N

> <FORMULA>
C26H34Br2O6

> <MOLECULAR_WEIGHT>
602.36

> <EXACT_MASS>
600.072215

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51345952972571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,10aR)-3-bromo-10a-{[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.72237564266667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.261792108953552

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.713721983375704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9018138107056464

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
137.2946

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,10aR)-3-bromo-10a-{[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3H,4H,4aH-naphtho[2,3-b]pyran-5,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  1
 20 33  1  0
 33 34  2  0
  8  2  1  0
 20 12  1  0
 30 22  1  0
 33  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  9 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  1
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  6
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  6
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.689  -3.889   0.510  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.662  -2.909   0.013  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.947  -3.143  -1.129  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.151  -4.314  -1.884  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.027  -2.197  -1.513  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -1.051  -0.770  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.567  -0.844   0.380  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.483  -1.749   0.790  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.225  -1.565   1.922  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.262   0.398   1.087  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.521   0.474   2.301  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.658   1.551   0.400  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.572   1.975  -0.708  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.975   3.196  -1.335  0.00  0.00           C+0
HETATM   15 Br   UNK     0       2.554   3.302  -3.193  0.00  0.00          Br+0
HETATM   16  C   UNK     0       0.482   3.221  -1.209  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.134   4.208  -0.107  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.029   3.871  -2.512  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.152   2.034  -1.105  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.343   1.053  -0.314  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.582   0.573   0.746  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.940   0.094   0.475  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.278  -1.065  -0.335  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.556  -0.641  -1.801  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.278  -2.187  -0.422  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.581  -1.757   0.072  0.00  0.00           C+0
HETATM   27 Br   UNK     0      -3.277  -3.276   1.233  0.00  0.00          Br+0
HETATM   28  C   UNK     0      -4.618  -0.840   0.580  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.158   0.191   1.537  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.704   0.228   1.806  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.181  -0.617   2.899  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.422   1.574   2.191  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.868  -0.028  -1.164  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.481  -0.125  -2.380  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.370  -4.932   0.380  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.660  -3.748   0.029  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.821  -3.747   1.620  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.833  -4.990  -1.582  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.456  -2.371  -2.415  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.191  -0.798   2.515  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.425   2.326   1.129  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.591   1.181  -1.480  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.587   2.217  -0.338  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.442   4.091  -0.828  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.032   4.581   0.422  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.419   5.096  -0.474  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.518   3.736   0.680  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.317   4.910  -2.594  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.121   3.753  -2.525  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.358   3.246  -3.348  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.012  -0.176   1.428  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.616   1.460   1.492  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.428   1.009  -0.085  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.018  -1.257  -2.518  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.642  -0.566  -1.992  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.170   0.392  -1.882  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.808  -3.149  -0.262  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.842  -2.295  -1.437  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.530  -2.150   0.397  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.980  -2.237  -0.857  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.399  -1.475   1.089  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.194  -0.342  -0.254  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.676   0.075   2.536  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.497   1.213   1.187  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.027  -1.133   3.412  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.714  -0.019   3.747  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.371  -1.322   2.623  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.776   1.675   3.126  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   38                                                       
CONECT    5    3    6   39                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9    2                                                  
CONECT    9    8   40                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20   41                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   16   44                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16   45   46   47                                             
CONECT   18   16   48   49   50                                             
CONECT   19   16   20                                                       
CONECT   20   19   21   33   12                                             
CONECT   21   20   22   51   52                                             
CONECT   22   21   23   30   53                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23   54   55   56                                             
CONECT   25   23   57   58   59                                             
CONECT   26   23   27   28   60                                             
CONECT   27   26                                                            
CONECT   28   26   29   61   62                                             
CONECT   29   28   30   63   64                                             
CONECT   30   29   31   32   22                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   68                                                       
CONECT   33   20   34    6                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    9                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
    4.6888   -3.8891    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.9088    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -3.1435   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -4.3143   -1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.1975   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.0508   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -0.8435    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.7488    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -1.5645    1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.3980    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.4736    2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    1.5509    0.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5722    1.9750   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    3.1964   -1.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5539    3.3022   -3.1934 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    3.2214   -1.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1344    4.2083   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.8708   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    2.0343   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.0534   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5820    0.5731    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.0935    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2780   -1.0649   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5561   -0.6408   -1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -2.1870   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.7573    0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2770   -3.2758    1.2329 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.8395    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    0.1905    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    0.2281    1.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1812   -0.6167    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.5741    2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -0.0276   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.1248   -2.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -4.9316    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -3.7478    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -3.7466    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -4.9903   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -2.3709   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.7981    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    2.3257    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.1810   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    2.2169   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    4.0907   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    4.5809    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    5.0956   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.7359    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.9096   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    3.7528   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.2459   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -0.1761    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    1.4601    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    1.0088   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -1.2568   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -0.5657   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    0.3918   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -3.1492   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.2953   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.1504    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -2.2367   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993   -1.4752    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.3421   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759    0.0748    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    1.2131    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.1330    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -0.0189    3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -1.3219    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    1.6747    3.1264 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 20 33  1  0
 33 34  2  0
  8  2  1  0
 20 12  1  0
 30 22  1  0
 33  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  9 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  1
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  6
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  6
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄Br₂O₆

Average Mass

602.3600 Da

Monoisotopic Mass

600.07222 Da

IUPAC Name

(3R,4aS,10aR)-3-bromo-10a-{[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione

Traditional Name

(3R,4aS,10aR)-3-bromo-10a-{[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3H,4H,4aH-naphtho[2,3-b]pyran-5,10-dione

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C2C(=O)[C@]3(C[C@@H]4[C@@](C)(O)CC[C@H](Br)C4(C)C)OC(C)(C)[C@H](Br)C[C@@H]3C(=O)C2=C1O

InChI Identifier

InChI=1S/C26H34Br2O6/c1-12-15(29)9-13-19(20(12)30)21(31)14-10-18(28)24(4,5)34-26(14,22(13)32)11-16-23(2,3)17(27)7-8-25(16,6)33/h9,14,16-18,29-30,33H,7-8,10-11H2,1-6H3/t14-,16+,17+,18-,25+,26-/m1/s1

InChI Key

GQSXTXLHELBDSQ-CJWPEDLKSA-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
Actinomyces sp.	NPAtlas	24328269

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	5.01	ALOGPS
logP	5.72	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.29 m³·mol⁻¹	ChemAxon
Polarizability	54.51 Å³	ChemAxon
Number of Rings	4	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

NPA029037

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31128261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76321116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Napyradiomycin CNQ525.600 (NP0012318)

MOL for NP0012318 (Napyradiomycin CNQ525.600)

3D MOL for NP0012318 (Napyradiomycin CNQ525.600)

3D SDF for NP0012318 (Napyradiomycin CNQ525.600)

3D-SDF for NP0012318 (Napyradiomycin CNQ525.600)

PDB for NP0012318 (Napyradiomycin CNQ525.600)

3D PDB for NP0012318 (Napyradiomycin CNQ525.600)

SMILES for NP0012318 (Napyradiomycin CNQ525.600)

INCHI for NP0012318 (Napyradiomycin CNQ525.600)

Structure for NP0012318 (Napyradiomycin CNQ525.600)

3D Structure for NP0012318 (Napyradiomycin CNQ525.600)