NP-MRD: Showing NP-Card for Ervadivaricatine B (NP0076522)

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Record Information

Version

2.0

Created at

2022-04-28 21:42:23 UTC

Updated at

2022-04-28 21:42:24 UTC

NP-MRD ID

NP0076522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ervadivaricatine B

Description

Methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15S,18S)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4,6,8-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. Ervadivaricatine B is found in Ervatamia divaricata. Based on a literature review very few articles have been published on methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15S,18S)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223422D          

 52 60  0  0  1  0            999 V2000
    7.8088   -0.7611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5098   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    0.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    0.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8826    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1005   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -0.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2079    0.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5668    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    2.0356    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
    4.6324   -1.0429    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
    3.2090   -0.9168    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
    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
   -1.0295   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.2730    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
    3.2818   -0.0950    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
    4.9895   -1.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    1.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -2.0643    0.0000 C   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
 16 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
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 44 49  2  0  0  0  0
  3 50  1  0  0  0  0
  1 51  1  1  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

106114  0  0  0  0  0  0  0  0999 V2000
    9.4393   -0.8253    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -1.3499    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -0.2724    1.4026 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7409    0.9516    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    1.6287   -0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2567    0.7423   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -0.6048   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -1.5625   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -1.4935   -1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -0.7479   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.0867    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.4590    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.1380   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.4330   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.0032   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.3093   -1.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5454    1.4114   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    1.7665   -0.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2192    3.2555   -0.6750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0532    4.1162    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    4.2864    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986    3.2543   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601    2.0551   -1.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214    2.2721   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    0.8634   -0.6572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5712   -0.1929   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -0.9667   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.8076   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.9429   -0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8482    0.1188    0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4777   -0.0556    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.8710    3.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -1.2547    2.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.4195    4.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    1.5675    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -0.7615    0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6489   -1.6259   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.1781    4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.6224    4.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.4625    4.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    1.9962    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.1668    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -1.8390    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 22  1  0
 22 23  1  0
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 25 26  1  0
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 33 34  1  0
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 28 16  1  0
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 45 13  2  0
 13 12  1  0
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 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 52  1  0
 52 46  1  0
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 46 47  1  1
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 49 50  1  0
 13 14  1  0
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 14 15  2  0
 36 25  1  0
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 52  7  1  0
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 46 11  1  0
 35 30  1  0
 51  5  1  0
 21 77  1  0
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 26 86  1  0
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 29 88  1  0
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 33 91  1  0
 34 92  1  0
 16 70  1  6
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 18 73  1  6
 36 93  1  1
 40 94  1  0
 40 95  1  0
 40 96  1  0
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 43 98  1  0
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 44100  1  0
 12 68  1  0
  9 66  1  0
  9 67  1  0
  8 64  1  0
  8 65  1  0
  6 62  1  0
  6 63  1  0
  5 61  1  6
  4 59  1  0
  4 60  1  0
  3 58  1  1
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 52106  1  6
 51104  1  0
 51105  1  0
 50101  1  0
 50102  1  0
 50103  1  0
 14 69  1  0
M  END


  Mrv1652304282223422D          

 52 60  0  0  1  0            999 V2000
    7.8088   -0.7611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5098   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    0.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    0.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8826    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1005   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -0.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2079    0.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5668    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    2.0356    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
    4.6324   -1.0429    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
    3.2090   -0.9168    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
    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
   -1.0295   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.2730    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
    3.2818   -0.0950    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
    4.9895   -1.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    1.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -2.0643    0.0000 C   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
 16 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
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 44 49  2  0  0  0  0
  3 50  1  0  0  0  0
  1 51  1  1  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C[C@H]1[C@@H]2C(=O)OC)C1=C(OC)C=C2C(NC3=C2CCN2C[C@@H]4C[C@H](CC)[C@H]2[C@]3(C4)C(=O)OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28-,31+,35+,37+,40+,43-/m1/s1

> <INCHI_KEY>
YBBXESOBDXAWTH-URTPKYJASA-N

> <FORMULA>
C43H54N4O5

> <MOLECULAR_WEIGHT>
706.928

> <EXACT_MASS>
706.409420855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
80.59604899515202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15S,18S)-15-ethyl-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]-7-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>
6.20

> <JCHEM_LOGP>
6.533823161333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.780200263017267

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.557283176007228

> <JCHEM_PKA_STRONGEST_BASIC>
8.821538798774183

> <JCHEM_POLAR_SURFACE_AREA>
99.89000000000001

> <JCHEM_REFRACTIVITY>
202.91139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15S,18S)-15-ethyl-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]-7-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                                 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      14.576  -1.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.885  -0.502   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      15.570   1.066   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.063   1.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.847   2.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.242   2.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.148   1.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.179   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.388  -0.823   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.025  -0.866   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.455   0.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.258   1.707   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.429   0.345   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.132   3.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.833   3.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.783  -0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.647  -1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.251  -2.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.990  -1.711   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.489  -2.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.698  -0.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.934  -0.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.805  -2.099   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.357  -3.476   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.648  -4.307   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.057  -3.609   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.728  -2.755   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.605  -0.730   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.213  -1.692   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.685  -0.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.348  -1.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.922  -1.677   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.692  -3.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.279   1.103   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.537   0.992   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.845   2.665   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.520   4.243   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.709   0.426   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.126  -0.177   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.522   0.472   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.314  -3.497   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.411  -5.104   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.779   2.515   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.026   4.035   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.548   4.270   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.106   5.706   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.141   6.906   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.619   6.671   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.062   5.236   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.898   1.950   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.949  -2.995   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.275  -3.853   0.000  0.00  0.00           C+0
CONECT    1    2   10   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   40                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23   29   34                                             
CONECT   23   22   24   31                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   22                                                       
CONECT   30   28   31                                                       
CONECT   31   30   23   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   21   39                                                       
CONECT   39   38   19   40                                                  
CONECT   40   39   16                                                       
CONECT   41   17   42                                                       
CONECT   42   41                                                            
CONECT   43    7   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44    6   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50    3                                                            
CONECT   51    1   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₃H₅₄N₄O₅

Average Mass

706.9280 Da

Monoisotopic Mass

706.40942 Da

IUPAC Name

methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15S,18S)-15-ethyl-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]-7-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

CC[C@@H]1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C[C@H]1[C@@H]2C(=O)OC)C1=C(OC)C=C2C(NC3=C2CCN2C[C@@H]4C[C@H](CC)[C@H]2[C@]3(C4)C(=O)OC)=C1

InChI Identifier

InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28-,31+,35+,37+,40+,43-/m1/s1

InChI Key

YBBXESOBDXAWTH-URTPKYJASA-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
Ervatamia coronaria	Plant	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
Azepine
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Pyrrole
Tertiary aliphatic amine
Tertiary amine
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
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.2	ALOGPS
logP	6.53	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.91 m³·mol⁻¹	ChemAxon
Polarizability	80.6 Å³	ChemAxon
Number of Rings	9	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

161866834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ervadivaricatine B (NP0076522)

MOL for NP0076522 (Ervadivaricatine B)

3D MOL for NP0076522 (Ervadivaricatine B)

3D SDF for NP0076522 (Ervadivaricatine B)

3D-SDF for NP0076522 (Ervadivaricatine B)

PDB for NP0076522 (Ervadivaricatine B)

3D PDB for NP0076522 (Ervadivaricatine B)

SMILES for NP0076522 (Ervadivaricatine B)

INCHI for NP0076522 (Ervadivaricatine B)

Structure for NP0076522 (Ervadivaricatine B)

3D Structure for NP0076522 (Ervadivaricatine B)