NP-MRD: Showing NP-Card for Tetradehydrolongicaudatine Y (NP0079654)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 00:39:35 UTC

Updated at

2022-04-29 00:39:35 UTC

NP-MRD ID

NP0079654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetradehydrolongicaudatine Y

Description

3',4',5',6'-Tetradehydrolongicaudatine Y 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. Tetradehydrolongicaudatine Y is found in Strychnos usambarensis. Based on a literature review very few articles have been published on 3',4',5',6'-Tetradehydrolongicaudatine Y.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202392D          

 43 52  0  0  1  0            999 V2000
    4.1303    3.7420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1141    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.0923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4403    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767   -0.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9552    0.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9064    0.8714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6029    1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -0.3663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3878   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.4657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -1.2697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9187   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -2.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    3.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    5.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 12  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  CHG  1   1   1
M  END

     RDKit          3D

 82 91  0  0  0  0  0  0  0  0999 V2000
   -0.0275    1.2101   -3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.0276   -2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    1.9452   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    2.7193   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.6090   -1.2086 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2305    2.0272   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    1.1579   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.1520   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.5548   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -1.8669   -0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -2.2995   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -3.5126    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084   -3.6339    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -2.5538   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -1.3326   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -1.2215   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    0.3532   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -0.1948   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    1.0283   -0.7492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0091    0.9530   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.8218   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    1.7492   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    2.6367    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    4.0298    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    4.7249    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    3.9936    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    2.6160    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411    1.9392    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    0.4862    0.4531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9884   -0.0063   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.9860   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -1.5464    0.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -2.4308    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -2.3685    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -3.4588    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -3.6019    1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.2005    1.9053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6132   -0.6542    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -0.3292    1.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8148   -0.0616    1.1617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3933   -0.1713    0.6881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4629   -0.1860    1.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.3672    0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2207    0.8859   -4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.2156   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.7252   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    2.7631   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    3.2968   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155    3.3444   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.0554   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    1.4824   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -2.4985   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161   -4.3716    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -4.5870    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187   -2.6090   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600   -0.4562   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.7767    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.8458   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    1.4990    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    2.7051   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    4.5930   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    5.8250    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    4.5461    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    2.0739    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.4641   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    0.8137   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879   -1.7540   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -0.3765    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -3.4727    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -2.2311   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -4.3216    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -4.6952    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -3.2703    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -3.1719    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.4915    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.2113    3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -1.4836    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806    0.1754    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.8223    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -1.0840    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.9571    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -0.1867   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  2  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 29 30  1  6
 29 39  1  0
 39 38  1  0
 38 37  1  0
 37 40  1  0
 40 43  1  0
 43 22  1  0
 22 21  1  0
 21 20  2  0
 20 41  1  0
 41 42  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 22 23  1  0
 23 28  2  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 24  2  0
 37 34  1  0
 41 40  1  0
  3 19  1  0
 16  8  1  0
 24 23  1  0
 39 32  1  0
  9 17  1  0
 12 11  1  0
 43 29  1  0
 28 29  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 35 71  1  0
 33 69  1  0
 33 70  1  0
 31 67  1  0
 31 68  1  0
 30 65  1  0
 30 66  1  0
 39 78  1  1
 38 76  1  0
 38 77  1  0
 37 75  1  1
 40 79  1  1
 43 82  1  6
 21 60  1  0
 41 80  1  6
 42 81  1  0
 19 59  1  1
 18 57  1  0
 18 58  1  0
  4 48  1  0
  4 49  1  0
  2 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 50  1  0
  7 51  1  0
 10 52  1  0
 15 56  1  0
 14 55  1  0
 13 54  1  0
 12 53  1  0
 27 64  1  0
 26 63  1  0
 25 62  1  0
 24 61  1  0
M  CHG  1   5   1
M  END


  Mrv1652304292202392D          

 43 52  0  0  1  0            999 V2000
    4.1303    3.7420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1141    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.0923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4403    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767   -0.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9552    0.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9064    0.8714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6029    1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -0.3663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3878   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.4657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -1.2697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9187   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -2.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    3.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    5.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 12  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
NP0079654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]3N(C=C([C@H]1O)[C@H]1CC2=[N+](C\C1=C\C)C=CC1=C2NC2=C1C=CC=C2)C1=C4C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/p+1/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1

> <INCHI_KEY>
INVOSXVUPRCXKV-JGGOXZBPSA-O

> <FORMULA>
C38H39N4O

> <MOLECULAR_WEIGHT>
567.756

> <EXACT_MASS>
567.311838312

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.7208640508359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E)-3-ethylidene-2-[(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2(7),3,5,9-tetraen-10-yl]-1H,2H,3H,4H,12H-5lambda5-indolo[2,3-a]quinolizin-5-ylium

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.06415974046691963

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.228099687642498

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61000410677716

> <JCHEM_PKA_STRONGEST_BASIC>
9.707795479246213

> <JCHEM_POLAR_SURFACE_AREA>
46.38

> <JCHEM_REFRACTIVITY>
174.91159999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-3-ethylidene-2-[(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2(7),3,5,9-tetraen-10-yl]-1H,2H,4H,12H-5lambda5-indolo[2,3-a]quinolizin-5-ylium

> <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  N   UNK     0       7.710   6.985   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       7.680   8.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.998   9.321   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.347   8.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.377   7.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.059   6.241   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.089   4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.770   3.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.422   4.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.104   3.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.134   2.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.392   6.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.801   2.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.464   1.569   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.429   0.003   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.797  -0.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.250   0.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.159   1.627   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.459   2.452   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.775  -0.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.057  -1.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.126  -2.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.659  -2.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.315  -3.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.604  -4.921   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.919  -3.988   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.492  -3.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.904  -1.955   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.400  -1.592   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.834  -0.115   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.031  -2.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.325  -1.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.786  -1.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.954  -2.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.661  -3.714   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.199  -3.786   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.851   6.590   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.731   7.854   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.802   9.082   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.400  10.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.928  10.692   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.858   9.464   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.259   8.045   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    1                                                       
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   16   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   23   32   36                                                  
CONECT   32   31   15   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37    5   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38    4   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₉N₄O

Average Mass

567.7560 Da

Monoisotopic Mass

567.31184 Da

IUPAC Name

(2S,3E)-3-ethylidene-2-[(1R,11S,12R,13R,14E,19S,21S)-14-ethylidene-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2(7),3,5,9-tetraen-10-yl]-1H,2H,3H,4H,12H-5lambda5-indolo[2,3-a]quinolizin-5-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]3N(C=C([C@H]1O)[C@H]1CC2=[N+](C\C1=C\C)C=CC1=C2NC2=C1C=CC=C2)C1=C4C=CC=C1

InChI Identifier

InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/p+1/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1

InChI Key

INVOSXVUPRCXKV-JGGOXZBPSA-O

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
Strychnos usambarensis	Plant	KNApSAcK

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
Beta-carboline
Carbazole
Pyridoindole
Quinolizine
Indole
Indole or derivatives
Indolizidine
Aralkylamine
Tetrahydropyridine
Piperidine
Benzenoid
Pyridine
Pyridinium
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Azacycle
Allylamine
Enamine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.55	ALOGPS
logP	0.064	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	174.91 m³·mol⁻¹	ChemAxon
Polarizability	66.72 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

25030843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49863629

PDB ID

Not Available

ChEBI ID

141869

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tetradehydrolongicaudatine Y (NP0079654)

MOL for NP0079654 (Tetradehydrolongicaudatine Y)

3D MOL for NP0079654 (Tetradehydrolongicaudatine Y)

3D SDF for NP0079654 (Tetradehydrolongicaudatine Y)

3D-SDF for NP0079654 (Tetradehydrolongicaudatine Y)

PDB for NP0079654 (Tetradehydrolongicaudatine Y)

3D PDB for NP0079654 (Tetradehydrolongicaudatine Y)

SMILES for NP0079654 (Tetradehydrolongicaudatine Y)

INCHI for NP0079654 (Tetradehydrolongicaudatine Y)

Structure for NP0079654 (Tetradehydrolongicaudatine Y)

3D Structure for NP0079654 (Tetradehydrolongicaudatine Y)