NP-MRD: Showing NP-Card for 2,4-di-O-methylpyridinone-N-oxide septoriamycin A (NP0036690)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:47:51 UTC

Updated at

2021-06-30 00:08:28 UTC

NP-MRD ID

NP0036690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-di-O-methylpyridinone-N-oxide septoriamycin A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2047185 belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 2,4-di-O-methylpyridinone-N-oxide septoriamycin A is found in Septoria pistaciarum. 2,4-di-O-methylpyridinone-N-oxide septoriamycin A was first documented in 2012 (Kumarihamy, M., et al.). Based on a literature review very few articles have been published on CHEMBL2047185.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121473D          

 62 64  0  0  0  0            999 V2000
   -3.9814    2.3884    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.6236    0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7905    0.1170    1.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5616    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.6230    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9768   -0.5426   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.4002   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3935   -1.3971   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.2277   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.9342   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.8071   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2341   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.9432   -4.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.6206   -4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.7302   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    3.1803   -6.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5224   -6.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.4128   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.4413   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.6109   -4.3111 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.3965   -3.6651   -5.0242 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.2256   -2.5932   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.7156   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -4.6960   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.9923    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5535   -1.9336   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9567    1.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3103   -0.1075    1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7062   -0.1225    3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.0939    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    3.4623    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    2.2243    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.7735   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.0821    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.0017    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -0.1914    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.3866   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -1.6439    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.6804    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.4043   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.2683   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.4182   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.4816   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.2854   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.2410   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    4.0432   -6.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.8725   -7.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.9213   -6.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.5827   -5.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -4.2474   -3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -5.2859   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -5.3831   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    0.0226   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.8952   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.6523    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.9703    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.9788    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.5498    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.9199    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1609    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.5891    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.1178    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 16 15  1  0  0  0  0
  7 25  1  0  0  0  0
 15 14  2  0  0  0  0
 12  9  2  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 22  8  2  0  0  0  0
  8  9  1  0  0  0  0
 25 27  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
 20 21  1  0  0  0  0
 13 18  2  0  0  0  0
 28 29  1  0  0  0  0
 28  5  1  0  0  0  0
 25 26  1  0  0  0  0
 18 17  1  0  0  0  0
  5  3  1  0  0  0  0
 17 16  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 19  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  1  0  0  0
 25 53  1  6  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  6  0  0  0
  5 39  1  1  0  0  0
 16 46  1  0  0  0  0
 15 45  1  0  0  0  0
 14 44  1  0  0  0  0
 18 48  1  0  0  0  0
 17 47  1  0  0  0  0
 19 49  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
  3 35  1  1  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.9814    2.3884    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.6236    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.1170    1.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5616    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.6230    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9768   -0.5426   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.4002   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3935   -1.3971   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.2277   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.9342   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.8071   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2341   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.9432   -4.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.6206   -4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.7302   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    3.1803   -6.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5224   -6.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.4128   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.4413   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.6109   -4.3111 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3965   -3.6651   -5.0242 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2256   -2.5932   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.7156   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -4.6960   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.9923    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5535   -1.9336   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9567    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.1075    1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7062   -0.1225    3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.0939    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    3.4623    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    2.2243    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.7735   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.0821    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.0017    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -0.1914    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.3866   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -1.6439    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.6804    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.4043   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.2683   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.4182   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.4816   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.2854   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.2410   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    4.0432   -6.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.8725   -7.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.9213   -6.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.5827   -5.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -4.2474   -3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -5.2859   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -5.3831   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    0.0226   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.8952   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.6523    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.9703    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.9788    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.5498    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.9199    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1609    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.5891    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.1178    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 16 15  1  0
  7 25  1  0
 15 14  2  0
 12  9  2  0
 19 20  2  0
 20 22  1  0
 22  8  2  0
  8  9  1  0
 25 27  1  0
  9 10  1  0
 14 13  1  0
 22 23  1  0
 27 28  1  0
 20 21  1  0
 13 18  2  0
 28 29  1  0
 28  5  1  0
 25 26  1  0
 18 17  1  0
  5  3  1  0
 17 16  2  0
  3  4  1  0
  5  6  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 12 19  1  0
 10 11  1  0
 23 24  1  0
  7  8  1  0
  7 40  1  1
 25 53  1  6
 27 57  1  0
 27 58  1  0
 28 59  1  6
  5 39  1  1
 16 46  1  0
 15 45  1  0
 14 44  1  0
 18 48  1  0
 17 47  1  0
 19 49  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
  3 35  1  1
  4 36  1  0
  4 37  1  0
  4 38  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  CHG  2  20   1  21  -1
M  END


  Mrv1652306202121473D          

 62 64  0  0  0  0            999 V2000
   -3.9814    2.3884    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.6236    0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7905    0.1170    1.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5616    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.6230    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9768   -0.5426   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.4002   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3935   -1.3971   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.2277   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.9342   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.8071   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2341   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.9432   -4.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.6206   -4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.7302   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    3.1803   -6.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5224   -6.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.4128   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.4413   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.6109   -4.3111 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.3965   -3.6651   -5.0242 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.2256   -2.5932   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.7156   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -4.6960   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.9923    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5535   -1.9336   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9567    1.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3103   -0.1075    1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7062   -0.1225    3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.0939    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    3.4623    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    2.2243    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.7735   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.0821    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.0017    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -0.1914    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.3866   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -1.6439    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.6804    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.4043   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.2683   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.4182   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.4816   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.2854   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.2410   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    4.0432   -6.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.8725   -7.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.9213   -6.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.5827   -5.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -4.2474   -3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -5.2859   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -5.3831   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    0.0226   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.8952   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.6523    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.9703    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.9788    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.5498    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.9199    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1609    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.5891    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.1178    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 16 15  1  0  0  0  0
  7 25  1  0  0  0  0
 15 14  2  0  0  0  0
 12  9  2  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 22  8  2  0  0  0  0
  8  9  1  0  0  0  0
 25 27  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
 20 21  1  0  0  0  0
 13 18  2  0  0  0  0
 28 29  1  0  0  0  0
 28  5  1  0  0  0  0
 25 26  1  0  0  0  0
 18 17  1  0  0  0  0
  5  3  1  0  0  0  0
 17 16  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 19  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  1  0  0  0
 25 53  1  6  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  6  0  0  0
  5 39  1  1  0  0  0
 16 46  1  0  0  0  0
 15 45  1  0  0  0  0
 14 44  1  0  0  0  0
 18 48  1  0  0  0  0
 17 47  1  0  0  0  0
 19 49  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
  3 35  1  1  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <DATABASE_ID>
NP0036690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC([H])([H])[H])C(=C(OC([H])([H])[H])[N+]([O-])=C1[H])[C@]1([H])O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO4/c1-7-15(2)21-16(3)13-17(4)22(29-21)20-23(27-5)19(14-25(26)24(20)28-6)18-11-9-8-10-12-18/h8-12,14-17,21-22H,7,13H2,1-6H3/t15-,16+,17-,21-,22-/m1/s1

> <INCHI_KEY>
NLCQIWZNCQRSID-AMQPJZBWSA-N

> <FORMULA>
C24H33NO4

> <MOLECULAR_WEIGHT>
399.531

> <EXACT_MASS>
399.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.67597655343801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-2,4-dimethoxy-5-phenylpyridin-1-ium-1-olate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.698671766333335

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.15125389293843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2556238951669926

> <JCHEM_POLAR_SURFACE_AREA>
54.629999999999995

> <JCHEM_REFRACTIVITY>
114.86720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-2,4-dimethoxy-5-phenylpyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.9814    2.3884    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.6236    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.1170    1.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5616    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.6230    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9768   -0.5426   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.4002   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3935   -1.3971   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.2277   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.9342   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.8071   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2341   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.9432   -4.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.6206   -4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.7302   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    3.1803   -6.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5224   -6.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.4128   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.4413   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.6109   -4.3111 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3965   -3.6651   -5.0242 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2256   -2.5932   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.7156   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -4.6960   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.9923    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5535   -1.9336   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9567    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.1075    1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7062   -0.1225    3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.0939    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    3.4623    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    2.2243    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.7735   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.0821    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.0017    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -0.1914    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.3866   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -1.6439    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.6804    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.4043   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.2683   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.4182   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.4816   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.2854   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.2410   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    4.0432   -6.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.8725   -7.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.9213   -6.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.5827   -5.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -4.2474   -3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -5.2859   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -5.3831   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    0.0226   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.8952   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.6523    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.9703    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.9788    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.5498    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.9199    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1609    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.5891    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.1178    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 16 15  1  0
  7 25  1  0
 15 14  2  0
 12  9  2  0
 19 20  2  0
 20 22  1  0
 22  8  2  0
  8  9  1  0
 25 27  1  0
  9 10  1  0
 14 13  1  0
 22 23  1  0
 27 28  1  0
 20 21  1  0
 13 18  2  0
 28 29  1  0
 28  5  1  0
 25 26  1  0
 18 17  1  0
  5  3  1  0
 17 16  2  0
  3  4  1  0
  5  6  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 12 19  1  0
 10 11  1  0
 23 24  1  0
  7  8  1  0
  7 40  1  1
 25 53  1  6
 27 57  1  0
 27 58  1  0
 28 59  1  6
  5 39  1  1
 16 46  1  0
 15 45  1  0
 14 44  1  0
 18 48  1  0
 17 47  1  0
 19 49  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
  3 35  1  1
  4 36  1  0
  4 37  1  0
  4 38  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  CHG  2  20   1  21  -1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.981   2.388   0.977  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.684   1.624   0.743  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.791   0.117   1.056  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.820  -0.562   0.138  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.429  -0.623   0.942  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.977  -0.543  -0.419  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.147  -1.400  -0.680  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.394  -1.397  -2.185  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.775  -0.228  -2.878  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.936   0.934  -2.161  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.184   1.807  -2.331  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.058  -0.234  -4.256  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.546   0.943  -4.997  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.710   1.621  -4.599  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.177   2.730  -5.308  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.489   3.180  -6.431  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.522  -6.845  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.867   1.413  -6.135  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.894  -1.441  -4.936  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.490  -2.611  -4.311  0.00  0.00           N+1
HETATM   21  O   UNK     0       0.397  -3.665  -5.024  0.00  0.00           O-1
HETATM   22  C   UNK     0       0.226  -2.593  -2.929  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.132  -3.716  -2.180  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.891  -4.696  -2.881  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.363  -0.992   0.183  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.554  -1.934  -0.011  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.955  -0.957   1.665  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.310  -0.108   1.874  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.706  -0.123   3.350  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.758   2.094   0.265  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.810   3.462   0.849  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.357   2.224   1.991  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.372   1.774  -0.296  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.918   2.082   1.376  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.157   0.002   2.084  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.831  -0.191   0.334  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.594  -0.387  -0.920  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.838  -1.644   0.306  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.620  -1.680   1.176  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.154  -2.404  -0.361  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.128   1.268  -2.471  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.267   2.418  -1.427  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.013   2.482  -3.175  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.264   1.285  -3.724  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.079   3.241  -4.981  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.852   4.043  -6.983  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.794   2.873  -7.722  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.042   0.921  -6.476  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.093  -1.583  -5.989  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.639  -4.247  -3.543  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.432  -5.286  -2.134  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.230  -5.383  -3.416  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.688   0.023  -0.072  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.928  -1.895  -1.038  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.381  -1.652   0.650  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.281  -2.970   0.214  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.777  -1.979   2.026  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.780  -0.550   2.264  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.048   0.920   1.592  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.142   0.161   3.982  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.512   0.589   3.554  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.041  -1.118   3.660  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   33   34                                             
CONECT    3    5    4    2   35                                             
CONECT    4    3   36   37   38                                             
CONECT    5   28    3    6   39                                             
CONECT    6    7    5                                                       
CONECT    7    6   25    8   40                                             
CONECT    8   22    9    7                                                  
CONECT    9   12    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   41   42   43                                             
CONECT   12    9   13   19                                                  
CONECT   13   14   18   12                                                  
CONECT   14   15   13   44                                                  
CONECT   15   16   14   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   18   16   47                                                  
CONECT   18   13   17   48                                                  
CONECT   19   20   12   49                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20    8   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   50   51   52                                             
CONECT   25    7   27   26   53                                             
CONECT   26   25   54   55   56                                             
CONECT   27   25   28   57   58                                             
CONECT   28   27   29    5   59                                             
CONECT   29   28   60   61   62                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
   -3.9814    2.3884    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.6236    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.1170    1.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5616    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.6230    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9768   -0.5426   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.4002   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3935   -1.3971   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.2277   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.9342   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.8071   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2341   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.9432   -4.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.6206   -4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.7302   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    3.1803   -6.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5224   -6.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.4128   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.4413   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.6109   -4.3111 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.3965   -3.6651   -5.0242 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2256   -2.5932   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.7156   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -4.6960   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.9923    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5535   -1.9336   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9567    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.1075    1.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7062   -0.1225    3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.0939    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    3.4623    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    2.2243    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.7735   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.0821    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.0017    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -0.1914    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.3866   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -1.6439    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.6804    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -2.4043   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.2683   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    2.4182   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.4816   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.2854   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.2410   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    4.0432   -6.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.8725   -7.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.9213   -6.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.5827   -5.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -4.2474   -3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -5.2859   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -5.3831   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    0.0226   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -1.8952   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.6523    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.9703    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.9788    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.5498    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.9199    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1609    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.5891    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.1178    3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 16 15  1  0
  7 25  1  0
 15 14  2  0
 12  9  2  0
 19 20  2  0
 20 22  1  0
 22  8  2  0
  8  9  1  0
 25 27  1  0
  9 10  1  0
 14 13  1  0
 22 23  1  0
 27 28  1  0
 20 21  1  0
 13 18  2  0
 28 29  1  0
 28  5  1  0
 25 26  1  0
 18 17  1  0
  5  3  1  0
 17 16  2  0
  3  4  1  0
  5  6  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 12 19  1  0
 10 11  1  0
 23 24  1  0
  7  8  1  0
  7 40  1  1
 25 53  1  6
 27 57  1  0
 27 58  1  0
 28 59  1  6
  5 39  1  1
 16 46  1  0
 15 45  1  0
 14 44  1  0
 18 48  1  0
 17 47  1  0
 19 49  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
  3 35  1  1
  4 36  1  0
  4 37  1  0
  4 38  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  CHG  2  20   1  21  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₃NO₄

Average Mass

399.5310 Da

Monoisotopic Mass

399.24096 Da

IUPAC Name

3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-2,4-dimethoxy-5-phenylpyridin-1-ium-1-olate

Traditional Name

3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-2,4-dimethoxy-5-phenylpyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC([H])([H])[H])C(=C(OC([H])([H])[H])[N+]([O-])=C1[H])[C@]1([H])O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H33NO4/c1-7-15(2)21-16(3)13-17(4)22(29-21)20-23(27-5)19(14-25(26)24(20)28-6)18-11-9-8-10-12-18/h8-12,14-17,21-22H,7,13H2,1-6H3/t15-,16+,17-,21-,22-/m1/s1

InChI Key

NLCQIWZNCQRSID-AMQPJZBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Septoria pistaciarum	JEOL database	Kumarihamy, M., et al, J. Nat. Prod. 75, 883 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Pyridinium
Heteroaromatic compound
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.75	ALOGPS
logP	4.7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.15	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.87 m³·mol⁻¹	ChemAxon
Polarizability	45.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28509455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70688332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kumarihamy, M., et al. (2012). Kumarihamy, M., et al, J. Nat. Prod. 75, 883 (2012). J. Nat. Prod..

Showing NP-Card for 2,4-di-O-methylpyridinone-N-oxide septoriamycin A (NP0036690)

MOL for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

3D MOL for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

3D SDF for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

3D-SDF for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

PDB for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

3D PDB for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

SMILES for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

INCHI for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

Structure for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)

3D Structure for NP0036690 (2,4-di-O-methylpyridinone-N-oxide septoriamycin A)