NP-MRD: Showing NP-Card for Streptonigrone (NP0021321)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:35:13 UTC

Updated at

2021-07-15 17:36:02 UTC

NP-MRD ID

NP0021321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptonigrone

Provided By

NPAtlas

Description

Streptonigrone is found in Streptomyces. Streptonigrone was first documented in 1985 (PMID: 4008345). Based on a literature review very few articles have been published on Streptonigrone (PMID: 17910501) (PMID: 14729099).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 57 60  0  0  0  0            999 V2000
    8.5875    1.6040   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    0.4794   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.1447   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.8261   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4614   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -1.1755   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.0866    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5440   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.8955   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.3558   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.8928    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.8916    1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.4341    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -3.3346    2.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.0283    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -2.6155    2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0323    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.5344    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.1008   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -0.6036   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    0.4364    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057    0.9363   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7753    0.3023   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.0030    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    2.0578    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.4090    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.5209    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.1177    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.4765    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.5368   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.6266   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0266   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4500   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.8092   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.7021   -2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    1.7087   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    1.5285   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    2.5058   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -2.0032   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -1.3903    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.2507    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8808    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -3.2224    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.3565    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.9308   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.0535   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2028    0.3766   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    0.7962   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747   -0.7657   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    3.9821    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    3.7759    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    3.6822    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.8839    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.2799   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.5450   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.1062   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.8093   -2.6101 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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34  3  1  0  0  0  0
 33  8  1  0  0  0  0
 29 11  2  0  0  0  0
 27 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
 12 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.5875    1.6040   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    0.4794   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.1447   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.8261   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4614   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -1.1755   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.0866    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5440   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.8955   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.3558   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.8928    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.8916    1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.4341    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -3.3346    2.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.0283    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -2.6155    2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0323    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.5344    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.1008   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -0.6036   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    0.4364    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057    0.9363   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7753    0.3023   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.0030    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    2.0578    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.4090    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.5209    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.1177    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.4765    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.5368   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.6266   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0266   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4500   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.8092   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.7021   -2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    1.7087   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    1.5285   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    2.5058   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -2.0032   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -1.3903    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.2507    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8808    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -3.2224    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.3565    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.9308   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.0535   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2028    0.3766   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    0.7962   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747   -0.7657   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    3.9821    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    3.7759    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    3.6822    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.8839    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.2799   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.5450   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.1062   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.8093   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 10 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34  3  1  0
 33  8  1  0
 29 11  2  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
M  END


  Mrv1652306242120423D          

 57 60  0  0  0  0            999 V2000
    8.5875    1.6040   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    0.4794   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.1447   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.8261   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4614   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -1.1755   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.0866    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5440   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.8955   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.3558   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.8928    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.8916    1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.4341    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -3.3346    2.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.0283    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -2.6155    2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0323    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.5344    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.1008   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -0.6036   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    0.4364    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057    0.9363   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7753    0.3023   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.0030    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    2.0578    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.4090    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.5209    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.1177    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.4765    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.5368   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.6266   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0266   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4500   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.8092   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.7021   -2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    1.7087   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    1.5285   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    2.5058   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -2.0032   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -1.3903    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.2507    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8808    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -3.2224    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.3565    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.9308   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.0535   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2028    0.3766   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    0.7962   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747   -0.7657   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    3.9821    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    3.7759    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    3.6822    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.8839    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.2799   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.5450   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.1062   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.8093   -2.6101 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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34  3  1  0  0  0  0
 33  8  1  0  0  0  0
 29 11  2  0  0  0  0
 27 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
 12 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C1C1=C(C(=O)N([H])C(C2=C([H])C([H])=C3C(=O)C(OC([H])([H])[H])=C(N([H])[H])C(=O)C3=N2)=C1N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O7/c1-9-14(10-6-8-13(33-2)22(34-3)19(10)29)15(25)18(28-24(9)32)12-7-5-11-17(27-12)21(31)16(26)23(35-4)20(11)30/h5-8,29H,25-26H2,1-4H3,(H,28,32)

> <INCHI_KEY>
KDHCNBXWSJRGJW-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O7

> <MOLECULAR_WEIGHT>
478.461

> <EXACT_MASS>
478.148849064

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60034504039339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-amino-2-[3-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridin-2-yl]-6-methoxy-5,8-dihydroquinoline-5,8-dione

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
-0.915455347333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.240197929956228

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588762688090714

> <JCHEM_PKA_STRONGEST_BASIC>
-1.942193545686981

> <JCHEM_POLAR_SURFACE_AREA>
176.09

> <JCHEM_REFRACTIVITY>
128.48739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-2-[3-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]-6-methoxyquinoline-5,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.5875    1.6040   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    0.4794   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.1447   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.8261   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4614   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -1.1755   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.0866    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5440   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.8955   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.3558   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.8928    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.8916    1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.4341    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -3.3346    2.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.0283    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -2.6155    2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0323    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.5344    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.1008   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -0.6036   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    0.4364    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057    0.9363   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7753    0.3023   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.0030    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    2.0578    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.4090    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.5209    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.1177    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.4765    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.5368   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.6266   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0266   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4500   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.8092   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.7021   -2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    1.7087   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    1.5285   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    2.5058   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -2.0032   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -1.3903    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.2507    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8808    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -3.2224    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.3565    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.9308   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.0535   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2028    0.3766   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    0.7962   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747   -0.7657   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    3.9821    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    3.7759    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    3.6822    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.8839    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.2799   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.5450   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.1062   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.8093   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 10 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34  3  1  0
 33  8  1  0
 29 11  2  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  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       8.588   1.604  -1.614  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.907   0.479  -2.156  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.657   0.145  -1.629  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.647  -0.826  -0.697  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.846  -1.461  -0.287  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.348  -1.176  -0.147  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.293  -2.087   0.735  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.100  -0.544  -0.545  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.924  -0.896  -0.014  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.732  -0.356  -0.333  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.585  -0.893   0.371  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.773  -1.892   1.297  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.229  -2.434   1.982  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.019  -3.335   2.803  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.554  -2.028   1.813  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.677  -2.615   2.561  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.775  -1.032   0.896  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.115  -0.534   0.640  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.926  -1.101  -0.342  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.191  -0.604  -0.558  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.726   0.436   0.142  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.006   0.936  -0.080  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.775   0.302  -1.105  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.923   1.003   1.118  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.422   2.058   1.852  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.300   3.409   1.519  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.657   0.521   1.349  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.869   1.118   2.347  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.703  -0.477   0.186  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.067   0.537  -0.725  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.743   0.627  -1.276  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.956   1.027  -1.860  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.136   0.450  -1.503  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.434   0.809  -2.063  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.468   1.702  -2.923  0.00  0.00           O+0
HETATM   36  H   UNK     0       9.542   1.709  -2.150  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.720   1.529  -0.520  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.973   2.506  -1.796  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.389  -2.003  -0.979  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.179  -1.390   0.682  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.736  -2.251   1.481  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.369  -1.881   2.983  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.287  -3.222   3.423  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.166  -3.357   1.889  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.509  -1.931  -0.905  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.827  -1.054  -1.333  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.203   0.377  -2.062  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.768   0.796  -1.213  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.975  -0.766  -0.858  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.889   3.982   2.293  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.247   3.776   1.660  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.724   3.682   0.548  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.192   1.884   2.901  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.311   0.280  -1.722  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.122   1.545  -0.458  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.851   1.106  -1.587  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.955   1.809  -2.610  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   39   40                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   42   43   44                                             
CONECT   17   15   18   29                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   45                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   47   48   49                                             
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   50   51   52                                             
CONECT   27   24   28   18                                                  
CONECT   28   27   53                                                       
CONECT   29   17   30   11                                                  
CONECT   30   29   54   55                                                  
CONECT   31   10   32   56                                                  
CONECT   32   31   33   57                                                  
CONECT   33   32   34    8                                                  
CONECT   34   33   35    3                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41   12                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
    8.5875    1.6040   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    0.4794   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.1447   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.8261   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4614   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -1.1755   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.0866    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5440   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.8955   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.3558   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.8928    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.8916    1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.4341    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -3.3346    2.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.0283    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -2.6155    2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.0323    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.5344    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.1008   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -0.6036   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    0.4364    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057    0.9363   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7753    0.3023   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.0030    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    2.0578    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.4090    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.5209    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.1177    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.4765    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.5368   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.6266   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0266   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.4500   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.8092   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.7021   -2.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    1.7087   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    1.5285   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    2.5058   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -2.0032   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -1.3903    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.2507    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.8808    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -3.2224    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -3.3565    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.9308   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.0535   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2028    0.3766   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    0.7962   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9747   -0.7657   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    3.9821    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    3.7759    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    3.6822    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.8839    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.2799   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.5450   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.1062   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.8093   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 10 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34  3  1  0
 33  8  1  0
 29 11  2  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂N₄O₇

Average Mass

478.4610 Da

Monoisotopic Mass

478.14885 Da

IUPAC Name

7-amino-2-[3-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridin-2-yl]-6-methoxy-5,8-dihydroquinoline-5,8-dione

Traditional Name

7-amino-2-[3-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]-6-methoxyquinoline-5,8-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C=C1)C1=C(C)C(=O)NC(=C1N)C1=NC2=C(C=C1)C(=O)C(OC)=C(N)C2=O

InChI Identifier

InChI=1S/C24H22N4O7/c1-9-14(10-6-8-13(33-2)22(34-3)19(10)29)15(25)18(28-24(9)32)12-7-5-11-17(27-12)21(31)16(26)23(35-4)20(11)30/h5-8,29H,25-26H2,1-4H3,(H,28,32)

InChI Key

KDHCNBXWSJRGJW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	4008345

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. CAS No. 114	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
4-phenylpyridine
Quinoline quinone
Dihydroquinoline
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
Methylpyridine
Dihydropyridine
1-hydroxy-4-unsubstituted benzenoid
Aminopyridine
Phenol
Pyridinone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Hydropyridine
Vinylogous ester
Vinylogous amide
Heteroaromatic compound
Lactam
Ketone
Enamine
Ether
Azacycle
Organic oxide
Amine
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.09	ALOGPS
logP	-0.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.49 m³·mol⁻¹	ChemAxon
Polarizability	49.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003482

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018638

Chemspider ID

112058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Herlt AJ, Rickards RW, Wu JP: The structure of streptonigrone, and a comment on the biosynthesis of the streptonigrin antibiotics. J Antibiot (Tokyo). 1985 Apr;38(4):516-8. doi: 10.7164/antibiotics.38.516. [PubMed:4008345 ]
Chan BK, Ciufolini MA: Total synthesis of streptonigrone. J Org Chem. 2007 Oct 26;72(22):8489-95. doi: 10.1021/jo701435p. Epub 2007 Oct 2. [PubMed:17910501 ]
Severina IS, Pyatakova NV, Postnikov AB, Preobrazhenskaya MN, Khropov YV: Antitumor antibiotic streptonigrin and its derivatives as inhibitors of nitric oxide-dependent activation of soluble guanylyl cyclase. Eur J Pharmacol. 2004 Jan 12;483(2-3):127-32. doi: 10.1016/j.ejphar.2003.10.018. [PubMed:14729099 ]

Showing NP-Card for Streptonigrone (NP0021321)

MOL for NP0021321 (Streptonigrone)

3D MOL for NP0021321 (Streptonigrone)

3D SDF for NP0021321 (Streptonigrone)

3D-SDF for NP0021321 (Streptonigrone)

PDB for NP0021321 (Streptonigrone)

3D PDB for NP0021321 (Streptonigrone)

SMILES for NP0021321 (Streptonigrone)

INCHI for NP0021321 (Streptonigrone)

Structure for NP0021321 (Streptonigrone)

3D Structure for NP0021321 (Streptonigrone)