NP-MRD: Showing NP-Card for 6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium (NP0233213)

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Record Information

Version

2.0

Created at

2022-09-06 14:44:01 UTC

Updated at

2022-09-06 14:44:01 UTC

NP-MRD ID

NP0233213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium

Description

CHEMBL1615555 belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium is found in Prosopis glandulosa. Based on a literature review very few articles have been published on CHEMBL1615555.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216442D          

 45 48  0  0  1  0            999 V2000
   -8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 17 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 15 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  CHG  1  37   1
M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
  -11.6345    1.3296   -4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8261    1.1245   -3.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7427    0.3271   -2.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8616   -0.0752   -1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7106   -0.9047   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4031   -0.1919   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -1.0209   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457   -1.4173    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830   -0.2758    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209    0.6621    2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -0.0110    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    1.0154    2.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.6565    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    0.6883    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.1507    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.9020    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.4527    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.2519    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.5542    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    1.4183    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.8864   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -0.4656   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -0.5657    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.2961    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186    0.3539    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803    0.7753   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253    0.8264   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8293   -0.2887   -1.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3569   -1.1179   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545   -0.2652    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763    0.1988   -0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8599    1.3792    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    0.3821   -1.7397 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2545   -0.4270   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.1997   -2.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -0.7177    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -1.4466    2.4393 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7520   -1.0009    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -2.6196    3.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6109   -1.6321   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0101   -1.2115   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7382    0.4146   -3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8562    1.3124   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 17 36  2  0
 36 41  1  0
 41 40  1  0
 40 39  1  0
 39 37  1  0
 37 38  2  0
  4 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44  2  1  0
 38 15  1  0
 35 28  1  0
 37 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  4 51  1  1
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 16 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  6
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  6
 32 99  1  0
 33100  1  1
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 41110  1  0
 41111  1  0
 40108  1  0
 40109  1  0
 39106  1  0
 39107  1  0
 38105  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  6
 45117  1  0
M  CHG  1  37   1
M  END


  Mrv1652309062216442D          

 45 48  0  0  1  0            999 V2000
   -8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 17 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 15 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  CHG  1  37   1
M  END
> <DATABASE_ID>
NP0233213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N[C@H](CCCCCCCCCCC2=CC(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)=C3CCC[N+]3=C2)CC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33+,36+,37+,39+,40-/m0/s1

> <INCHI_KEY>
ZSATVXRUAGIIJL-MVAQBCQISA-N

> <FORMULA>
C40H72N3O2

> <MOLECULAR_WEIGHT>
627.034

> <EXACT_MASS>
626.561904991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.60022905538253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{10-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2R,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1H-4lambda5-indolizin-4-ylium

> <JCHEM_LOGP>
4.904594238194919

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
14.911331498092238

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.30929636646739

> <JCHEM_PKA_STRONGEST_BASIC>
10.368000699195903

> <JCHEM_POLAR_SURFACE_AREA>
68.4

> <JCHEM_REFRACTIVITY>
191.8018

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{10-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2R,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1H-4lambda5-indolizin-4-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -14.670  17.710   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+1
HETATM   38  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.015   0.034   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.483  -0.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.857   1.280   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338  17.710   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -18.672  18.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   17   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   15                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42    4   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    2   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₂N₃O₂

Average Mass

627.0340 Da

Monoisotopic Mass

626.56190 Da

IUPAC Name

6-{10-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2R,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1H-4lambda5-indolizin-4-ylium

Traditional Name

6-{10-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2R,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1H-4lambda5-indolizin-4-ylium

CAS Registry Number

Not Available

SMILES

C[C@@H]1N[C@H](CCCCCCCCCCC2=CC(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)=C3CCC[N+]3=C2)CC[C@H]1O

InChI Identifier

InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33+,36+,37+,39+,40-/m0/s1

InChI Key

ZSATVXRUAGIIJL-MVAQBCQISA-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

Species Name	Source	Reference
Prosopis glandulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Piperidine
Pyridine
Pyridinium
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	4.9	ChemAxon
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	68.4 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	191.8 m³·mol⁻¹	ChemAxon
Polarizability	82.6 Å³	ChemAxon
Number of Rings	4	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

26375032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49860128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium (NP0233213)

MOL for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D MOL for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D SDF for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D-SDF for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

PDB for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D PDB for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

SMILES for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

INCHI for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

Structure for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D Structure for NP0233213 (6-{10-[(2r,5r,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-8-{10-[(2r,5s,6r)-5-hydroxy-6-methylpiperidin-2-yl]decyl}-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)