NP-MRD: Showing NP-Card for Conodiparine B (NP0079836)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 00:53:50 UTC

Updated at

2022-04-29 00:53:50 UTC

NP-MRD ID

NP0079836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conodiparine B

Description

Methyl (1S,15R,17S,18S)-5-[(1R,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. Conodiparine B is found in Tabernaemontana corymbosa and Tabernamontana corymbosa. Based on a literature review very few articles have been published on methyl (1S,15R,17S,18S)-5-[(1R,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202532D          

 55 63  0  0  1  0            999 V2000
    4.6324   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7271   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7214   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0385   -0.9298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4216   -1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9016    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    3.3027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5498    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3499    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5075    2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27  3  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 41  1  1  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
   -1.7248   -4.6340   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -4.5003   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.3244   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -3.3063    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923   -2.1480   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -1.9283    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -1.0515   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1037    0.3114    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    1.0656    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    0.7893    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.8692    1.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    2.7771    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    4.0204    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    4.7677    2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919    4.2519    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433    3.0200    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    2.2709    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -0.2289    0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5780   -0.2241    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.3842    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.5399    2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.7100    4.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.3897    3.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.2336    3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.0744    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.1026    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.2071    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.0968    0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.0711    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    0.4029   -0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2099    0.7642   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    1.8763   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.2015   -2.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    0.0797   -3.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -0.9233   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -0.7679   -0.7247 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6794    0.3102   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    1.5816   -1.3361 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9088    2.6436   -0.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9397    2.8293   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.2640    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    1.3785   -0.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6490    0.9082    0.9083 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    1.1752    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.1457    2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.3546    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -1.6231    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -2.1038   -1.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8888   -1.2009   -1.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6516   -2.0859   -2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -2.4309   -3.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.0685   -2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    1.0534   -2.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -0.2098   -3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.8677   -4.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -5.7103   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -4.1493   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -4.2536   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.4103   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -3.3030    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -4.1983    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -1.1964    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -2.9085    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -1.5577    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.2472    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    0.2636    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860    0.8568   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    2.0330    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    4.4329    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    5.7419    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060    4.8125    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    2.5685    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    0.0770   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.1084    4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.3360    4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.7623    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -0.5116    4.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.2296    4.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    0.1408   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.6898   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    0.6191   -3.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.8439   -4.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -1.6837   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.3051   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301   -1.7428   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    0.0091   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    0.3980   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    1.9221   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    3.6138   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7350    3.7563   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784    1.9706   -2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.9577   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.9872    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.3797    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    2.1462    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    1.2992    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    0.5128    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -0.8520    2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533   -0.3797    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.1893    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -2.1631   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.1146    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.3028   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -3.0038   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.4042   -2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -1.8541   -4.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.1909   -4.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.5086   -4.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.7222   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
 55 54  1  0
 54 52  1  0
 52 53  2  0
 49 52  1  0
 49 50  1  6
 50 51  1  0
 49  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 47  1  0
 47 48  1  0
 48  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  2  2  0
  2  1  1  0
 18 19  1  0
 19 29  2  0
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 45  1  0
 45 44  1  0
 44 43  1  0
 43 46  1  0
 46 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 30  1  0
 30 35  1  0
 30 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 20  2  0
 20 21  1  0
 21 22  1  0
 48 49  1  0
 20 19  1  0
  5  7  1  0
 25 29  1  0
 17  9  1  0
 30 27  1  0
 17 12  1  0
 42 43  1  0
 35 36  1  0
 55107  1  0
 55108  1  0
 55109  1  0
 50104  1  0
 50105  1  0
 51106  1  0
  7 65  1  1
  8 66  1  0
  8 67  1  0
 11 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 16 72  1  0
 18 73  1  6
 47101  1  0
 47102  1  0
 48103  1  6
  4 60  1  0
  4 61  1  0
  6 62  1  0
  6 63  1  0
  6 64  1  0
  2 59  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 28 79  1  0
 45 97  1  0
 45 98  1  0
 44 95  1  0
 44 96  1  0
 46 99  1  0
 46100  1  0
 36 85  1  1
 37 86  1  0
 37 87  1  0
 38 88  1  6
 39 89  1  1
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  1
 35 83  1  0
 35 84  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 24 78  1  0
 23 77  1  0
 22 74  1  0
 22 75  1  0
 22 76  1  0
M  END


  Mrv1652304292202532D          

 55 63  0  0  1  0            999 V2000
    4.6324   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7271   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7214   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0385   -0.9298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4216   -1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9016    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    3.3027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5498    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3499    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5075    2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27  3  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 41  1  1  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CO)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C[C@H]1\C(CN2C)=C/C)C1=C2NC3=C(CCN4C[C@@H]5C[C@H]([C@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)C2=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,23-24,29,31-32,35,40,45-46,49-50H,14-22H2,1-6H3/b25-7-/t23-,24+,29+,31+,32-,35+,40-,43+,44-/m0/s1

> <INCHI_KEY>
ZDXOLFVIYJGKKI-HDQDQCGBSA-N

> <FORMULA>
C44H54N4O7

> <MOLECULAR_WEIGHT>
750.937

> <EXACT_MASS>
750.399250095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.5783614899382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,15R,17S,18S)-5-[(1R,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.0583250253333345

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.170914612061665

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.601969155529943

> <JCHEM_PKA_STRONGEST_BASIC>
8.227666910085178

> <JCHEM_POLAR_SURFACE_AREA>
140.35

> <JCHEM_REFRACTIVITY>
211.60780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,17S,18S)-5-[(1R,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.647  -1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.783  -0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.522   0.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.126  -0.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.990  -1.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.251  -2.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.489  -2.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.698  -0.735   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.709   0.426   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.934  -0.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.805  -2.099   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.357  -3.476   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.648  -4.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.057  -3.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.728  -2.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.605  -0.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.213  -1.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.685  -0.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.348  -1.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.939  -1.736   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.654  -3.154   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.354  -0.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.172   1.166   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.597   0.743   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.198   2.934   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.494   4.666   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.658   2.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.150   2.499   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.284   1.457   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.625   2.213   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.085   1.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.240   2.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.935   4.251   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.475   4.742   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.320   3.723   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.790   3.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.919   5.739   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.759   6.165   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.626   7.320   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.071   7.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.634   5.535   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.000   5.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.742   4.681   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.658   4.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.253   2.766   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.791   5.131   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.414   4.760   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.048   5.569   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.105   3.066   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.764   1.382   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.133   3.338   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.797   3.699   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.929   8.898   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.245  -1.442   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.229  -2.773   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   54                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   17   23                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    3   28   45                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   28   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40   53                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44   27                                                       
CONECT   46   44   38   47   51                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   52                                                       
CONECT   52   51                                                            
CONECT   53   39                                                            
CONECT   54    2   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,15R,17S,18S)-5-[(1R,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid	Generator

Chemical Formula

C₄₄H₅₄N₄O₇

Average Mass

750.9370 Da

Monoisotopic Mass

750.39925 Da

IUPAC Name

methyl (1S,15R,17S,18S)-5-[(1R,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CO)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C[C@H]1\C(CN2C)=C/C)C1=C2NC3=C(CCN4C[C@@H]5C[C@H]([C@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)C2=CC=C1OC

InChI Identifier

InChI=1S/C44H54N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,23-24,29,31-32,35,40,45-46,49-50H,14-22H2,1-6H3/b25-7-/t23-,24+,29+,31+,32-,35+,40-,43+,44-/m0/s1

InChI Key

ZDXOLFVIYJGKKI-HDQDQCGBSA-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
Tabernaemontana corymbosa	LOTUS Database	35616633
Tabernamontana corymbosa	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Vobasan skeleton
Catharanthine skeleton
3-alkylindole
Pyrroloazepine
Piperidinecarboxylic acid
Indole or derivatives
Indole
Anisole
Aralkylamine
Beta-hydroxy acid
Azepine
Alkyl aryl ether
Benzenoid
Piperidine
Hydroxy acid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Pyrrole
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	4.28	ALOGPS
logP	4.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	211.61 m³·mol⁻¹	ChemAxon
Polarizability	82.58 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

162890049

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Conodiparine B (NP0079836)

MOL for NP0079836 (Conodiparine B)

3D MOL for NP0079836 (Conodiparine B)

3D SDF for NP0079836 (Conodiparine B)

3D-SDF for NP0079836 (Conodiparine B)

PDB for NP0079836 (Conodiparine B)

3D PDB for NP0079836 (Conodiparine B)

SMILES for NP0079836 (Conodiparine B)

INCHI for NP0079836 (Conodiparine B)

Structure for NP0079836 (Conodiparine B)

3D Structure for NP0079836 (Conodiparine B)