NP-MRD: Showing NP-Card for 5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline (NP0304685)

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Record Information

Version

2.0

Created at

2022-09-10 19:57:45 UTC

Updated at

2022-09-10 19:57:45 UTC

NP-MRD ID

NP0304685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline

Description

Isopyruthaline, also known as itl, alkaloid, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on Isopyruthaline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221572D          

 54 60  0  0  1  0            999 V2000
   -2.6048    2.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    2.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    0.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -2.0471    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  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
 32 33  1  0  0  0  0
 31 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
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  2  0  0  0  0
 23 45  1  0  0  0  0
 21 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
 19 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    7.2640    0.3492    4.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559    1.4458    3.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    1.7034    2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    0.8668    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    1.0931    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    2.1886   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    3.0095    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672    4.0792   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    3.9243   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    2.7617    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    3.5644    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    3.3618    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    2.4597   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.3270   -2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    0.0516   -1.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.1747   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    0.2771    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9459   -0.9363    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.8292    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -1.8029    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.6069    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.5461    1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.0979    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -1.3658   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.9204   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -1.1852    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.6865   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    0.6650    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0703    1.2456   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    0.7137   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0560    1.2715   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8722    0.7814   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4004   -0.3795   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4573    2.3882   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7126    2.9408    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5064    2.3655    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481    2.9070    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    1.8910    2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343    0.5799    1.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879   -0.0438    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3579    4.0534    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7245    3.8905    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5949    3.1926   -0.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.9155    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.3920    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -3.4738   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -4.3307   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -4.1653   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -3.5244   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -4.3753   -2.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -5.6958   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -2.6994   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -2.7978   -1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9483    0.1912    4.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6539    4.4981   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    2.8629   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3387    3.3852    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    4.1557    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9609    2.4057    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    2.8095   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    3.3321   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.5308   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.1759   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -1.0483   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    0.6798   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -0.2895   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.9043    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.6188    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.5045    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1277    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.1352   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -0.3474   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.6038   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9414    3.6263    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1376    4.8917    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -2.1191    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -2.9650    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -3.2295   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -4.9964   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -4.2103   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -5.8768   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -6.4424   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -5.9201   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -4.4114   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 75  1  0
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 30 81  1  0
M  END


  Mrv1652309102221572D          

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   -0.1756    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0390   -0.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -2.0471    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  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
 32 33  1  0  0  0  0
 31 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
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  2  0  0  0  0
 23 45  1  0  0  0  0
 21 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
 19 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=C2CCN(C)[C@@H](CC3=CC=C(OC4=C(OC)C(OC)=C(OC)C(CC5N(C)CCC6=C5C=C(OC)C(OC)=C6OC)=C4)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N2O10/c1-43-17-15-28-30(22-34(46-4)41-38(28)52-23-53-41)31(43)18-24-10-12-26(13-11-24)54-35-20-25(36(47-5)42(51-9)40(35)50-8)19-32-29-21-33(45-3)39(49-7)37(48-6)27(29)14-16-44(32)2/h10-13,20-22,31-32H,14-19,23H2,1-9H3/t31-,32?/m0/s1

> <INCHI_KEY>
VLDVPDNIWBGIGV-CYZZXXEPSA-N

> <FORMULA>
C42H50N2O10

> <MOLECULAR_WEIGHT>
742.866

> <EXACT_MASS>
742.346545818

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.10022269740836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_LOGP>
6.101440938333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.074544629286832

> <JCHEM_POLAR_SURFACE_AREA>
98.78000000000002

> <JCHEM_REFRACTIVITY>
205.08829999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.862   4.033   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.674   2.724   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.213   2.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.024   1.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.563   1.511   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.291   2.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.480   4.177   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.208   5.534   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.397   6.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.941   4.129   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.130   5.438   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.857   6.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.831   2.916   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.642   1.607   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -11.914   0.250   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -12.725  -1.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.375   0.202   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.647  -1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.107  -1.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.296   0.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.757   0.058   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.946   1.367   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.406   1.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.595   2.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.056   2.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.328   1.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.211   1.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.829   1.030   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.640   2.339   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.180   2.291   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.395  -2.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.856  -2.849   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.128  -1.492   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -0.411  -1.444   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.740  -2.812   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.053  -0.694   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.139  -0.087   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.678  -0.039   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.029  -1.300   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.490  -1.348   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.762  -2.705   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.840  -2.609   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.112  -3.966   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.923  -5.275   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.379  -2.560   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.191  -3.869   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.730  -3.821   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   52                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   43                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   28   40                                                  
CONECT   40   39                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   34                                                       
CONECT   44   26   45                                                       
CONECT   45   44   23                                                       
CONECT   46   21   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   19   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
Itl, alkaloid	MeSH

Chemical Formula

C₄₂H₅₀N₂O₁₀

Average Mass

742.8660 Da

Monoisotopic Mass

742.34655 Da

IUPAC Name

5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline

Traditional Name

5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1H-isoquinoline

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=C2CCN(C)[C@@H](CC3=CC=C(OC4=C(OC)C(OC)=C(OC)C(CC5N(C)CCC6=C5C=C(OC)C(OC)=C6OC)=C4)C=C3)C2=C1

InChI Identifier

InChI=1S/C42H50N2O10/c1-43-17-15-28-30(22-34(46-4)41-38(28)52-23-53-41)31(43)18-24-10-12-26(13-11-24)54-35-20-25(36(47-5)42(51-9)40(35)50-8)19-32-29-21-33(45-3)39(49-7)37(48-6)27(29)14-16-44(32)2/h10-13,20-22,31-32H,14-19,23H2,1-9H3/t31-,32?/m0/s1

InChI Key

VLDVPDNIWBGIGV-CYZZXXEPSA-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
Isopyrum thalictroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Oxyneolignan skeleton
Benzylisoquinoline
Diphenylether
Diaryl ether
Tetrahydroisoquinoline
Benzodioxole
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.1	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	98.78 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	205.09 m³·mol⁻¹	ChemAxon
Polarizability	81.1 Å³	ChemAxon
Number of Rings	7	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

C00027552

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

102066463

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline (NP0304685)

MOL for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

3D MOL for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

3D SDF for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

3D-SDF for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

PDB for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

3D PDB for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

SMILES for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

INCHI for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

Structure for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)

3D Structure for NP0304685 (5,6,7-trimethoxy-2-methyl-1-{[2,3,4-trimethoxy-5-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-3,4-dihydro-1h-isoquinoline)