NP-MRD: Showing NP-Card for Isopythaldine (NP0069194)

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Record Information

Version

2.0

Created at

2022-04-28 14:30:49 UTC

Updated at

2022-04-28 14:30:49 UTC

NP-MRD ID

NP0069194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopythaldine

Description

2-[(1E)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{6-[(2,3-dimethoxy-4-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2H-1,3-benzodioxol-5-yl}acetaldehyde belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Isopythaldine is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on 2-[(1E)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{6-[(2,3-dimethoxy-4-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2H-1,3-benzodioxol-5-yl}acetaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216302D          

 55 61  0  0  1  0            999 V2000
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.6326    0.0000 O   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
   -0.0000   -1.6500    0.0000 C   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
    0.0000   -0.0000    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
   -0.7145   -1.2375    0.0000 N   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
    2.1434   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579   -0.0000    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  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
  4 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  1  0  0  0  0
 11 51  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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   -4.2367   -3.3525   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -2.4405    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -2.7924    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.8671    2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.5810    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.2200    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -1.1625    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.8678   -0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    0.3494   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    0.3643    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    1.6110    3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    2.4932    4.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    2.1057    5.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.3243    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    2.5568    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    3.3191    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    3.8723    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    3.6188    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    2.8418    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    2.7504    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    1.5819    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    0.8281    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.2859    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.7615   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.9390   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6169   -0.0021   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2482   -0.1372   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -0.2133   -1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.5460   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.9493   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.9506    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -3.2746   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -3.1853   -0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -4.2635   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.0432   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.4816   -2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -1.4075   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.1045   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.7823   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    1.3911   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    4.6142   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954    4.4703    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5046   -0.1661    4.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2883    0.6928    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7371    0.5507    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    1.1742   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    3.5555    4.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843    2.1317    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7405    3.1787    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    3.5924    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    1.2029    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.8546    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -2.6526    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.4745   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.7291    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0562   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.4805   -5.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    2.2865   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.8524   -4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5626   -1.6253   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0013    0.7196   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    2.2468   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    0.8566   -3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    5.5107    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6929    3.9690   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    0.4238    4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -1.8496    5.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -1.7972    4.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -3.4442    3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   -2.1514    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 24 70  1  0
 23 69  1  0
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 51 97  1  0
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 16 65  1  0
M  END


  Mrv1652304282216302D          

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    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4130   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.6326    0.0000 O   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
   -0.0000   -1.6500    0.0000 C   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 N   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
    2.1434   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579   -0.0000    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  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
  4 12  1  0  0  0  0
 12 13  1  1  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  1  0  0  0  0
 11 51  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)\C(NCC2)=C(\C=O)C1=C(CC2=C(OC)C(OC)=C(C[C@H]3N(C)CCC4=C(OC)C(OC)=C(OC)C=C34)C=C2)C=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48N2O10/c1-45-14-12-28-31(21-38(49-4)43(53-8)42(28)52-7)33(45)16-26-10-9-25(40(50-5)41(26)51-6)15-27-18-36-37(55-23-54-36)19-29(27)32(22-46)39-30-20-35(48-3)34(47-2)17-24(30)11-13-44-39/h9-10,17-22,33,44H,11-16,23H2,1-8H3/b39-32+/t33-/m1/s1

> <INCHI_KEY>
YFNGFDLAUMVQDZ-YSZGHJDFSA-N

> <FORMULA>
C43H48N2O10

> <MOLECULAR_WEIGHT>
752.861

> <EXACT_MASS>
752.330895754

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.94513891853151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{6-[(2,3-dimethoxy-4-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2H-1,3-benzodioxol-5-yl}acetaldehyde

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.392814193666666

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7140604125884

> <JCHEM_POLAR_SURFACE_AREA>
115.41000000000003

> <JCHEM_REFRACTIVITY>
209.85719999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-2-{6-[(2,3-dimethoxy-4-{[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenyl)methyl]-2H-1,3-benzodioxol-5-yl}acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.466  -7.406   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.371  -6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.466  -4.914   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31   45                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   33   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   32                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38   44                                                       
CONECT   44   43                                                            
CONECT   45   30   46                                                       
CONECT   46   45                                                            
CONECT   47   16   48                                                       
CONECT   48   47                                                            
CONECT   49   15   50                                                       
CONECT   50   49                                                            
CONECT   51   11                                                            
CONECT   52    2   53                                                       
CONECT   53   52                                                            
CONECT   54    1   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₈N₂O₁₀

Average Mass

752.8610 Da

Monoisotopic Mass

752.33090 Da

IUPAC Name

2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{6-[(2,3-dimethoxy-4-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2H-1,3-benzodioxol-5-yl}acetaldehyde

Traditional Name

2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-2-{6-[(2,3-dimethoxy-4-{[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenyl)methyl]-2H-1,3-benzodioxol-5-yl}acetaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)\C(NCC2)=C(\C=O)C1=C(CC2=C(OC)C(OC)=C(C[C@H]3N(C)CCC4=C(OC)C(OC)=C(OC)C=C34)C=C2)C=C2OCOC2=C1

InChI Identifier

InChI=1S/C43H48N2O10/c1-45-14-12-28-31(21-38(49-4)43(53-8)42(28)52-7)33(45)16-26-10-9-25(40(50-5)41(26)51-6)15-27-18-36-37(55-23-54-36)19-29(27)32(22-46)39-30-20-35(48-3)34(47-2)17-24(30)11-13-44-39/h9-10,17-22,33,44H,11-16,23H2,1-8H3/b39-32+/t33-/m1/s1

InChI Key

YFNGFDLAUMVQDZ-YSZGHJDFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isopyrum thalictroides	Plant	KNApSAcK

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

Benzylisoquinoline
Tetrahydroisoquinoline
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenylacetaldehyde
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Acetal
Azacycle
Oxacycle
Secondary aliphatic amine
Ether
Enamine
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Aldehyde
Amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.18	ALOGPS
logP	5.39	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	115.41 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	209.86 m³·mol⁻¹	ChemAxon
Polarizability	80.95 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

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

163079536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isopythaldine (NP0069194)

MOL for NP0069194 (Isopythaldine)

3D MOL for NP0069194 (Isopythaldine)

3D SDF for NP0069194 (Isopythaldine)

3D-SDF for NP0069194 (Isopythaldine)

PDB for NP0069194 (Isopythaldine)

3D PDB for NP0069194 (Isopythaldine)

SMILES for NP0069194 (Isopythaldine)

INCHI for NP0069194 (Isopythaldine)

Structure for NP0069194 (Isopythaldine)

3D Structure for NP0069194 (Isopythaldine)