NP-MRD: Showing NP-Card for Emarginatinine (NP0069860)

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Record Information

Version

2.0

Created at

2022-04-28 15:10:50 UTC

Updated at

2022-04-28 15:10:50 UTC

NP-MRD ID

NP0069860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emarginatinine

Description

(1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Emarginatinine is found in Maytenus emarginata. Based on a literature review very few articles have been published on (1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217102D          

 65 70  0  0  1  0            999 V2000
    4.4653    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5686    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3303    0.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1462    1.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6122    3.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    4.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6079    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -0.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8519    0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -0.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7806   -0.4614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0604   -0.0588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3512    1.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1353    1.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7129    1.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    4.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    4.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    3.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    4.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -1.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    3.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
  3 23  1  6  0  0  0
 24 22  1  6  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 28 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 27 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 26 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 25 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  9 58  1  1  0  0  0
  9 59  1  6  0  0  0
  4 60  1  0  0  0  0
  4 61  1  1  0  0  0
  1 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   -0.0730   -5.2580    5.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -4.2983    4.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -4.0326    4.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -3.6540    3.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -2.6991    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.1777    1.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1114   -3.1457    0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2340   -2.1588    0.7179 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4226   -2.5087   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -1.6681   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -0.9544    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046   -1.3556    1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    0.3778   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    0.5510   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.7311   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    2.7682   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    2.5904   -0.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    1.4455   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.4716   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.8229   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    3.4207    1.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1797    4.8356    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    2.7999    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    3.5624    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    4.7453    1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    2.5829    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    1.3501    0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4322    1.2097    0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8669    2.2753   -0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    3.2429   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    3.1339    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    4.3365   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    4.4798   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    5.5495   -3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    6.4221   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    7.3775   -3.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    6.2874   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    7.2562   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    5.2510   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.1768   -0.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6752   -0.2680   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -0.6004   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -0.6685   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.8646    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.0817   -0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4382   -0.8587   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.9559   -2.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.0857   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.4297   -4.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.0541   -3.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -2.5245   -0.5739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0975   -2.9908   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -3.6455   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -4.1320   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -3.8521   -2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -3.4682   -0.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3756   -4.7178    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -5.8177   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -7.1432   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -5.6816   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.0343    0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6508   -0.9328    0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.1932    1.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1070    0.3395    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.1326    2.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -6.1270    4.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -4.7989    5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -5.5772    6.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.9968    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -3.3731    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.8800    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -4.0119    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -2.0716    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -2.7691   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -3.5472    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901   -0.2726   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8124    1.8224   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    3.7145   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    1.0118    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    0.8066   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    2.8690   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    3.4686   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    4.7651    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    5.3888    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    5.3272    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    3.2841    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.3424    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    1.3837    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    3.7746   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217102D          

 65 70  0  0  1  0            999 V2000
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  2  1  1  1  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
  3 23  1  6  0  0  0
 24 22  1  6  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
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 31 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 51 52  2  0  0  0  0
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  9 58  1  1  0  0  0
  9 59  1  6  0  0  0
  4 60  1  0  0  0  0
  4 61  1  1  0  0  0
  1 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(C=CC1=O)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H]4COC(=O)C5=C(CC[C@](C)(O)C(=O)O[C@H]1[C@@](C)(O)[C@@]2(O4)[C@H]3COC(C)=O)N=CC=C5

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N2O20/c1-20(46)57-17-27-31-29-18-58-38(53)26-10-9-15-44-28(26)13-14-40(6,55)39(54)64-34-33(63-37(52)25-11-12-30(51)45(8)16-25)36(62-24(5)50)42(19-59-21(2)47,43(27,65-29)41(34,7)56)35(61-23(4)49)32(31)60-22(3)48/h9-12,15-16,27,29,31-36,55-56H,13-14,17-19H2,1-8H3/t27-,29+,31+,32+,33+,34+,35+,36+,40-,41+,42-,43-/m0/s1

> <INCHI_KEY>
QDGNJXLMHMXTSI-BOVMLECKSA-N

> <FORMULA>
C43H50N2O20

> <MOLECULAR_WEIGHT>
914.867

> <EXACT_MASS>
914.295692018

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.11754961913502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-1.6873132216666675

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.005135239946181

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.372002134234599

> <JCHEM_PKA_STRONGEST_BASIC>
2.7149823264858397

> <JCHEM_POLAR_SURFACE_AREA>
293.28999999999996

> <JCHEM_REFRACTIVITY>
211.41420000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.335   0.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.205  -0.058   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.795   3.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.083   1.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.606   1.996   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.609   7.245   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.144   7.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.023   8.382   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.800   5.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.335   5.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.342   3.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.112   2.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.769   1.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.303   1.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.182   2.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.526   4.074   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.991   4.202   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      11.890   0.279   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.576  -1.100   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.206   0.347   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.980  -0.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.428  -1.232   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.057   0.360   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.227  -1.598   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.190  -0.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.846  -0.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.389   3.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.119   2.230   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.331   3.553   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.068   4.434   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.201   5.969   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.596   6.621   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.062   6.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.930   8.385   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.192   9.267   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.587   8.614   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.850   9.496   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.719   7.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.457   6.198   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.060  10.801   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.686   0.752   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.189   0.388   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.244  -1.090   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.874   1.502   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.298   4.606   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.676   6.015   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.585   7.258   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.116   7.092   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.963   8.666   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.461  -0.784   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.353  -2.320   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.629  -3.182   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.968  -2.994   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.551  -2.262   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.444  -3.517   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.977  -3.370   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.804  -4.917   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.347   7.163   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.959   6.738   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.127   0.561   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.440   0.270   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.793  -0.707   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.315  -2.171   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.809  -2.490   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.344  -3.317   0.000  0.00  0.00           C+0
CONECT    1    2   62                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   23   27                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   58   59                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22    3                                                       
CONECT   24   22    2   25                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26    3   28   45                                             
CONECT   28   27   29   41                                                  
CONECT   29   28    5   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   35                                                            
CONECT   41   28   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   26   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   25   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    1   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-Tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₀N₂O₂₀

Average Mass

914.8670 Da

Monoisotopic Mass

914.29569 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C=C(C=CC1=O)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H]4COC(=O)C5=C(CC[C@](C)(O)C(=O)O[C@H]1[C@@](C)(O)[C@@]2(O4)[C@H]3COC(C)=O)N=CC=C5

InChI Identifier

InChI=1S/C43H50N2O20/c1-20(46)57-17-27-31-29-18-58-38(53)26-10-9-15-44-28(26)13-14-40(6,55)39(54)64-34-33(63-37(52)25-11-12-30(51)45(8)16-25)36(62-24(5)50)42(19-59-21(2)47,43(27,65-29)41(34,7)56)35(61-23(4)49)32(31)60-22(3)48/h9-12,15-16,27,29,31-36,55-56H,13-14,17-19H2,1-8H3/t27-,29+,31+,32+,33+,34+,35+,36+,40-,41+,42-,43-/m0/s1

InChI Key

QDGNJXLMHMXTSI-BOVMLECKSA-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
Maytenus emarginata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Pyridinone
Oxepane
Dihydropyridine
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Lactam
Carboxylic acid ester
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.46	ALOGPS
logP	-1.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	293.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	211.41 m³·mol⁻¹	ChemAxon
Polarizability	89.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154496513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Emarginatinine (NP0069860)

MOL for NP0069860 (Emarginatinine)

3D MOL for NP0069860 (Emarginatinine)

3D SDF for NP0069860 (Emarginatinine)

3D-SDF for NP0069860 (Emarginatinine)

PDB for NP0069860 (Emarginatinine)

3D PDB for NP0069860 (Emarginatinine)

SMILES for NP0069860 (Emarginatinine)

INCHI for NP0069860 (Emarginatinine)

Structure for NP0069860 (Emarginatinine)

3D Structure for NP0069860 (Emarginatinine)