NP-MRD: Showing NP-Card for 5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene (NP0204129)

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Record Information

Version

2.0

Created at

2022-09-04 23:44:45 UTC

Updated at

2022-09-04 23:44:45 UTC

NP-MRD ID

NP0204129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene

Description

5-(2,6-Dimethoxy-3-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,9,11,13,15-octaene belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene is found in Thalictrum przewalskii. Based on a literature review very few articles have been published on 5-(2,6-dimethoxy-3-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201442D          

 53 60  0  0  1  0            999 V2000
    6.4806    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   -2.3616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4957   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0056   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998   -2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928   -2.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3113   -0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2250    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4181    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    2.1434    2.0625    0.0000 O   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  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
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 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
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
 40 53  2  0  0  0  0
 44 53  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
    1.7139   -3.2068   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -1.9904   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1895   -0.1327    1.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5754   -0.1435    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167   -1.3562    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -1.4355    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1419   -2.6364    2.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5562   -3.8974    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2047   -0.2674    2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086    0.9350    2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    0.9830    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6030    2.1784    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    1.1702    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.5561    2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7830    1.3660    2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4703   -0.0008    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -0.0298   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4071    0.1486   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.2633   -4.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7032   -0.3057   -3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -0.1939   -3.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -0.5907   -3.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3559   -0.5940   -3.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -0.1748   -2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8833    0.2376   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831    0.6517   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    1.0545    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519    1.4681    1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    1.5325    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    1.0391    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.4415    1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.4605    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3117   -3.8641   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -3.6232   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1488    0.7476    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.7094    3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3374    1.7900    3.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3726    1.5445    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    2.4287   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0
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 53 44  1  0
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 36 37  1  0
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 27 24  2  0
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  8  9  1  0
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 41 40  1  0
 52 53  1  0
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 17 67  1  0
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 18 69  1  0
 20 70  1  0
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 20 72  1  0
  8 61  1  1
  7 59  1  0
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  5 58  1  0
  4 57  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 32 78  1  0
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 38 82  1  0
 38 83  1  0
 38 84  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 10 62  1  0
M  END


  Mrv1652309052201442D          

 53 60  0  0  1  0            999 V2000
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    6.2256   -0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8817   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   -2.3616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9437   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0056   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998   -2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928   -2.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3113   -0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2250    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4181    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    2.1434    2.0625    0.0000 O   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  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
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 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
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
 40 53  2  0  0  0  0
 44 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=C2CCN(C)[C@H](CC3=CC=C(OC)C(OC4=C(OC)C=C5C(CC6=C7C(=CC=N6)C=C(OC)C(OC)=C57)=C4OC)=C3OC)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N2O10/c1-43-14-12-23-24(18-31(46-4)39-37(23)51-20-52-39)28(43)15-22-9-10-29(44-2)40(35(22)48-6)53-41-32(47-5)19-25-26(36(41)49-7)17-27-33-21(11-13-42-27)16-30(45-3)38(50-8)34(25)33/h9-11,13,16,18-19,28H,12,14-15,17,20H2,1-8H3/t28-/m1/s1

> <INCHI_KEY>
QDYWYMHZXBTSQO-MUUNZHRXSA-N

> <FORMULA>
C41H42N2O10

> <MOLECULAR_WEIGHT>
722.791

> <EXACT_MASS>
722.28394556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
77.90577827476434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2,6-dimethoxy-3-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

> <JCHEM_LOGP>
5.458748136999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.538021233365585

> <JCHEM_POLAR_SURFACE_AREA>
108.43000000000002

> <JCHEM_REFRACTIVITY>
196.88309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,6-dimethoxy-3-{[(6R)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.097   1.314   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.621  -0.151   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.652  -1.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.158  -0.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.188  -2.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.713  -3.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.743  -4.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.249  -4.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.725  -2.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.695  -1.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.171  -0.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.140   0.810   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.616   2.274   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.677  -0.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.708  -1.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.232  -2.624   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.262  -3.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.786  -5.233   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      18.280  -5.553   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.804  -7.017   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.114  -0.533   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.953   0.999   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.447   1.319   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.206  -3.904   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.730  -5.369   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.224  -5.689   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.176  -2.760   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   23                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    8   20                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14                                                       
CONECT   24    6   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   34   53                                                  
CONECT   53   52   40   44                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₂N₂O₁₀

Average Mass

722.7910 Da

Monoisotopic Mass

722.28395 Da

IUPAC Name

5-(2,6-dimethoxy-3-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

Traditional Name

5-(2,6-dimethoxy-3-{[(6R)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=C2CCN(C)[C@H](CC3=CC=C(OC)C(OC4=C(OC)C=C5C(CC6=C7C(=CC=N6)C=C(OC)C(OC)=C57)=C4OC)=C3OC)C2=C1

InChI Identifier

InChI=1S/C41H42N2O10/c1-43-14-12-23-24(18-31(46-4)39-37(23)51-20-52-39)28(43)15-22-9-10-29(44-2)40(35(22)48-6)53-41-32(47-5)19-25-26(36(41)49-7)17-27-33-21(11-13-42-27)16-30(45-3)38(50-8)34(25)33/h9-11,13,16,18-19,28H,12,14-15,17,20H2,1-8H3/t28-/m1/s1

InChI Key

QDYWYMHZXBTSQO-MUUNZHRXSA-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
Thalictrum przewalskii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzylisoquinoline
Benzoquinoline
Phenanthrene
Diaryl ether
Isoquinoline
Naphthalene
Quinoline
Tetrahydroisoquinoline
Dimethoxybenzene
M-dimethoxybenzene
Benzodioxole
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Aralkylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.46	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.88 m³·mol⁻¹	ChemAxon
Polarizability	77.91 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162999178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene (NP0204129)

MOL for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

3D MOL for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

3D SDF for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

3D-SDF for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

PDB for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

3D PDB for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

SMILES for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

INCHI for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

Structure for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)

3D Structure for NP0204129 (5-(2,6-dimethoxy-3-{[(6r)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)-4,6,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene)