NP-MRD: Showing NP-Card for KR-025 (NP0001591)

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Record Information

Version

1.0

Created at

2020-09-23 01:57:45 UTC

Updated at

2021-08-10 02:55:30 UTC

NP-MRD ID

NP0001591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

KR-025

Provided By

NPAtlas

Description

Methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienoate belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. KR-025 is found in Myxococcus fulvus. It was first documented in 1999 (PMID: 10096868). Based on a literature review very few articles have been published on methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 68 69  0  0  0  0            999 V2000
  -10.7621   -0.0059    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5737    0.2266   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    0.1868    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3945   -0.0615    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1090    0.4276   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.4235    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.6791   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.8369   -2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    0.1736    1.5604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7399    1.3535    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.0449    1.7335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3938   -0.8314    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -1.4197   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -1.1870   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -1.8210   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.2399   -2.5081 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.2431   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    0.6163   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.3586    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    2.1146    0.2565 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    1.4510   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.6980   -1.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7199    3.1683   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.3732   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    0.3151   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9849   -1.3327   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3954    0.6880   -1.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.4033   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -2.2264    1.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -3.0705    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5368   -0.3337    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3545    0.9298    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0446    1.0860   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3728    0.0449    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376    1.0962    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    2.1649    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.7516    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -1.0628    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -0.1635    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -2.0751   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.5197   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.4185    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    1.0935   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    3.5189   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    3.3025   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    3.8002   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    2.0616   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880   -0.3729   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5329   -2.2526    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5079   -0.3515   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8424   -1.7438   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -2.0363    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -0.1016    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -0.4034    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    0.7842    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3681   -3.1654    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -4.0779    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 35  1  0  0  0  0
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  5 38  1  0  0  0  0
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 13 48  1  0  0  0  0
 15 49  1  0  0  0  0
 19 50  1  0  0  0  0
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 23 52  1  0  0  0  0
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 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
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   -9.5737    0.2266   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END


  Mrv1652306242117433D          

 68 69  0  0  0  0            999 V2000
  -10.7621   -0.0059    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])[C@@]([H])(C1=NC(=C([H])S1)C1=NC(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(C(\OC([H])([H])[H])=C(\[H])C(=O)OC([H])([H])[H])C([H])([H])[H])=C([H])S1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1

> <INCHI_KEY>
DGZAJIFGFBNYNY-RRHUCLDSSA-N

> <FORMULA>
C26H34N2O4S2

> <MOLECULAR_WEIGHT>
502.69

> <EXACT_MASS>
502.195999931

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.79418407903819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienoate

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
6.151057880666665

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9486906118432902

> <JCHEM_POLAR_SURFACE_AREA>
70.54

> <JCHEM_REFRACTIVITY>
152.9148

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myxothiazol Z

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
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 11 46  1  1
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 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 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     -10.762  -0.006   0.524  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.574   0.227  -0.202  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.319   0.187   0.457  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.395  -0.062   1.671  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.109   0.428  -0.302  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.895   0.424   0.171  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.841   0.679  -0.724  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.023   0.837  -2.100  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.558   0.174   1.560  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.740   1.353   2.109  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.659  -1.045   1.734  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.394  -0.831   0.986  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.136  -1.420  -0.167  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.854  -1.187  -0.898  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.627  -1.821  -2.098  0.00  0.00           C+0
HETATM   16  S   UNK     0      -0.073  -1.240  -2.508  0.00  0.00           S+0
HETATM   17  C   UNK     0       0.188  -0.243  -1.151  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.356   0.616  -0.789  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.380   1.359   0.367  0.00  0.00           C+0
HETATM   20  S   UNK     0       2.908   2.115   0.257  0.00  0.00           S+0
HETATM   21  C   UNK     0       3.413   1.451  -1.229  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.712   1.698  -1.950  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.720   3.168  -2.317  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.871   1.373  -1.095  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.628   0.315  -1.239  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.770   0.019  -0.376  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.527  -1.032  -0.515  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.674  -1.270   0.400  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.985  -1.333  -0.355  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.796  -0.170   1.431  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.395   0.688  -1.566  0.00  0.00           N+0
HETATM   32  N   UNK     0      -0.917  -0.403  -0.458  0.00  0.00           N+0
HETATM   33  O   UNK     0      -5.284  -2.226   1.440  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.411  -3.071   2.541  0.00  0.00           C+0
HETATM   35  H   UNK     0     -10.537  -0.334   1.559  0.00  0.00           H+0
HETATM   36  H   UNK     0     -11.354   0.930   0.579  0.00  0.00           H+0
HETATM   37  H   UNK     0     -11.387  -0.785   0.045  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.199   0.639  -1.397  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.696   1.687  -2.294  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.045   1.086  -2.543  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.363  -0.109  -2.567  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.373   0.045   2.267  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.238   1.096   3.045  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.478   2.165   2.308  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.059   1.752   1.322  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.400  -1.063   2.829  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.634  -0.164   1.391  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.896  -2.075  -0.553  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.296  -2.520  -2.633  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.589   1.419   1.139  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.674   1.093  -2.874  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.695   3.519  -2.590  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.339   3.303  -3.228  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.057   3.800  -1.473  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.110   2.062  -0.291  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.388  -0.373  -2.043  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.988   0.720   0.417  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.314  -1.732  -1.303  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.533  -2.253   0.901  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.508  -0.352  -0.370  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.842  -1.744  -1.387  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.658  -2.036   0.174  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.899  -0.102   2.059  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.714  -0.403   2.028  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.980   0.784   0.897  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.998  -2.561   3.306  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.368  -3.165   2.964  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.724  -4.078   2.273  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   39   40   41                                             
CONECT    9    6   10   11   42                                             
CONECT   10    9   43   44   45                                             
CONECT   11    9   12   33   46                                             
CONECT   12   11   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   24   51                                             
CONECT   23   22   52   53   54                                             
CONECT   24   22   25   55                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27   57                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   29   30   59                                             
CONECT   29   28   60   61   62                                             
CONECT   30   28   63   64   65                                             
CONECT   31   21   18                                                       
CONECT   32   17   14                                                       
CONECT   33   11   34                                                       
CONECT   34   33   66   67   68                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

RDKit          3D

68 69  0  0  0  0  0  0  0  0999 V2000
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   -4.6590   -1.0449    1.7335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3938   -0.8314    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -1.4197   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -1.1870   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -1.8210   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.2399   -2.5081 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.2431   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    0.6163   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9076    2.1146    0.2565 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    1.4510   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.6980   -1.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8713    1.3732   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    0.3151   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6339   -0.1635    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -2.0751   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
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 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 21 31  2  0
 17 32  2  0
 11 33  1  0
 33 34  1  0
 32 14  1  0
 31 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  1
 12 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 22 51  1  6
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  1
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienoic acid	Generator
Myxothiazole Z	MeSH

Chemical Formula

C₂₆H₃₄N₂O₄S₂

Average Mass

502.6900 Da

Monoisotopic Mass

502.19600 Da

IUPAC Name

methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienoate

Traditional Name

myxothiazol Z

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])[C@@]([H])(C1=NC(=C([H])S1)C1=NC(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(C(\OC([H])([H])[H])=C(\[H])C(=O)OC([H])([H])[H])C([H])([H])[H])=C([H])S1)C([H])([H])[H]

InChI Identifier

InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1

InChI Key

DGZAJIFGFBNYNY-RRHUCLDSSA-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
Myxococcus fulvus	NPAtlas	10096868

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Fatty acid ester
Fatty acyl
Methyl ester
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiazoles (CHEBI:80014 )

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	6.59	ALOGPS
logP	6.15	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.54 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.91 m³·mol⁻¹	ChemAxon
Polarizability	57.79 Å³	ChemAxon
Number of Rings	2	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

NPA018349

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8024638

KEGG Compound ID

C15675

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9848925

PDB ID

Not Available

ChEBI ID

80014

Good Scents ID

Not Available

References

General References

Ahn JW, Woo SH, Lee CO, Cho KY, Kim BS: KR025, a new cytotoxic compound from Myxococcus fulvus. J Nat Prod. 1999 Mar;62(3):495-6. doi: 10.1021/np9804233. [PubMed:10096868 ]

Showing NP-Card for KR-025 (NP0001591)

MOL for NP0001591 (KR-025)

3D MOL for NP0001591 (KR-025)

3D SDF for NP0001591 (KR-025)

3D-SDF for NP0001591 (KR-025)

PDB for NP0001591 (KR-025)

3D PDB for NP0001591 (KR-025)

SMILES for NP0001591 (KR-025)

INCHI for NP0001591 (KR-025)

Structure for NP0001591 (KR-025)

3D Structure for NP0001591 (KR-025)