NP-MRD: Showing NP-Card for (1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene (NP0299447)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 11:16:34 UTC

Updated at

2022-09-10 11:16:34 UTC

NP-MRD ID

NP0299447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene

Description

(1R,7S,15R,19S,21S,22S,25S,27R,28S,33S,35S)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]Heptatriaconta-2(37),3,5,9,11,13-hexaene belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Based on a literature review very few articles have been published on (1R,7S,15R,19S,21S,22S,25S,27R,28S,33S,35S)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]Heptatriaconta-2(37),3,5,9,11,13-hexaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213162D          

 42 52  0  0  1  0            999 V2000
    3.0767   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3777   -3.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -2.4879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5297   -1.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1028   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -1.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3371   -1.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520   -2.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695   -2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5449   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467   -4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -3.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -3.1716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6592   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -4.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5419   -5.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -5.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -3.7591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5789   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -3.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3319   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -4.4280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8261   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4752   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.1498    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  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  9 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
  6 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  4 27  1  0  0  0  0
 28 26  1  6  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 31 38  1  0  0  0  0
 28 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          2D

 88 98  0  0  0  0  0  0  0  0999 V2000
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -5.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -6.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -8.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -9.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -8.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -8.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -7.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -7.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -4.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -4.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -5.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -9.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -8.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -7.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -4.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -5.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -6.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -8.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -9.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -9.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493  -10.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -9.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -8.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -6.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -9.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -8.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -5.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -3.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -5.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -2.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -2.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    3.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    2.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    3.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    3.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    3.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    4.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003    1.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    1.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    2.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856  -10.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035  -10.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -9.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -9.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -6.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545   -6.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -8.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -5.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  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  2  3
  2 36  1  0
 36 37  1  0
 37 38  1  0
 38 31  1  0
 31 30  1  0
 30 29  1  0
 28 29  1  6
 28 26  1  0
 26 27  2  0
 27 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 22 21  1  0
 21 20  1  6
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 40  1  0
 21  6  1  0
 14 19  1  0
  9 10  1  0
 27  4  1  0
 21 13  1  0
 14 13  1  0
 28  3  1  0
 25 26  1  0
 33 36  1  0
 28 38  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 41 84  1  0
 41 85  1  0
 40 83  1  6
 39 81  1  0
 39 82  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
  9 52  1  6
  8 50  1  0
  8 51  1  0
  7 49  1  6
  6 48  1  6
  5 46  1  0
  5 47  1  0
  3 45  1  6
  1 43  1  0
  1 44  1  0
 36 77  1  6
 37 78  1  0
 37 79  1  0
 38 80  1  1
 30 67  1  0
 30 68  1  0
 29 65  1  0
 29 66  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 20 61  1  0
 18 60  1  0
 17 59  1  0
 16 58  1  0
 15 57  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  1
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END


  Mrv1652309102213162D          

 42 52  0  0  1  0            999 V2000
    3.0767   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3777   -3.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -2.4879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5297   -1.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1028   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -1.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3371   -1.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520   -2.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695   -2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5449   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467   -4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -3.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -3.1716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6592   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -4.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5419   -5.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -5.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -3.7591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5789   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -3.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3319   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -4.4280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8261   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4752   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.1498    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  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  9 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
  6 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  4 27  1  0  0  0  0
 28 26  1  6  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 31 38  1  0  0  0  0
 28 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1CN2[C@H]5C(=C)[C@@H]6C[C@@H]7N(CC[C@]57C5=C2C(=CC=C5)[C@@]31NC1=CC=CC=C41)C[C@H]6CC

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25+,26+,30-,32+,33+,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
YPLCRWUNFYEGFM-XTPALCTHSA-N

> <FORMULA>
C38H46N4

> <MOLECULAR_WEIGHT>
558.814

> <EXACT_MASS>
558.372247497

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.743  -3.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.425  -5.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.702  -6.547   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.172  -6.167   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.740  -4.767   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.239  -4.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.322  -2.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.392  -3.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.811  -3.730   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.696  -2.546   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.051  -3.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.657  -4.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.010  -5.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.084  -6.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.616  -6.300   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.514  -7.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.879  -8.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.346  -9.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.449  -7.854   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      11.994  -7.435   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.422  -5.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.564  -7.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.204  -8.895   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.427 -10.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.894 -10.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.128  -8.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.030  -7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.558  -8.191   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.611  -9.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.197 -10.543   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.087  -9.373   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.627  -8.677   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.498  -7.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.081  -6.414   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.150  -7.339   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.808  -5.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.353  -6.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.066  -8.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.742  -1.238   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.096  -1.422   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.220  -0.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.685  -0.280   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14   21                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    6   13   22                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22    4                                                  
CONECT   28   26    3   29   38                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33    2   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   31   28                                                  
CONECT   39   10   40                                                       
CONECT   40   39    7   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₄

Average Mass

558.8140 Da

Monoisotopic Mass

558.37225 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1CN2[C@H]5C(=C)[C@@H]6C[C@@H]7N(CC[C@]57C5=C2C(=CC=C5)[C@@]31NC1=CC=CC=C41)C[C@H]6CC

InChI Identifier

InChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25+,26+,30-,32+,33+,35+,36-,37-,38+/m1/s1

InChI Key

YPLCRWUNFYEGFM-XTPALCTHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Benzoquinoline
Phenanthridine
Carbazole
Aminoquinoline
4-aminoquinoline
Tetrahydroquinoline
Quinoline
Indole or derivatives
Dihydroindole
Indolizidine
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Secondary aliphatic/aromatic amine
Aralkylamine
N-alkylpyrrolidine
Benzenoid
Piperidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Secondary amine
Azacycle
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
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

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

163073328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene (NP0299447)

MOL for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

3D MOL for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

3D SDF for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

3D-SDF for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

PDB for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

3D PDB for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

SMILES for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

INCHI for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

Structure for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)

3D Structure for NP0299447 ((1r,7s,15r,19s,21s,22s,25s,27r,28s,33s,35s)-28,35-diethyl-26-methylidene-8,18,24,30-tetraazaundecacyclo[25.5.2.2¹⁸,²¹.1²,⁶.0¹,²⁵.0⁷,¹⁵.0⁷,²².0⁹,¹⁴.0¹⁵,¹⁹.0³⁰,³³.0²⁴,³⁷]heptatriaconta-2(37),3,5,9,11,13-hexaene)