NP-MRD: Showing NP-Card for 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol (NP0321647)

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Record Information

Version

2.0

Created at

2022-09-11 23:57:53 UTC

Updated at

2022-09-11 23:57:53 UTC

NP-MRD ID

NP0321647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol

Description

(+)-Pennsylvanine belongs to the class of organic compounds known as aporphines. 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol is found in Thalictrum dioicum. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof (+)-Pennsylvanine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509372D          

 50 56  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    4.2868   -1.6500    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
    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
    1.4289   -2.4750    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
    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
    4.2868    0.8250    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
    3.5724   -0.4125    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
    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
    6.4302   -0.4125    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  2  0  0  0  0
 11 30  1  0  0  0  0
 16 30  1  0  0  0  0
  5 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 33 47  1  0  0  0  0
 38 47  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
   -1.3951   -4.4324    2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -4.6418    2.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -3.6937    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -2.5608    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -1.5794    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.4042    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1120   -0.0777   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.1355   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.2210    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.1056    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.1034    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0225   -0.1271    3.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    0.3560    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    0.4622    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    0.4843    2.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    1.7620    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062    0.5878    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104    0.6729    2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5693    0.8329    3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3016    0.5943    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    0.4941   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.3693   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.2418   -2.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1460    0.2635   -2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    1.2524   -3.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    2.5821   -2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    0.8900   -3.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4055    0.5131   -2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9748    1.6822   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5184    2.4616   -1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9720    0.7376   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -0.1158   -2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -1.0447   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.6978   -2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.9929   -1.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    0.3533   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.8977    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -3.8684    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -5.0010    3.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0332    2.9631   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    2.6724   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5803    0.0306   -4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3392    0.2820    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
  8 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 25 67  1  6
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 22 66  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 47 92  1  0
 47 93  1  0
 47 94  1  0
 45 90  1  0
 45 91  1  0
 44 88  1  0
 44 89  1  0
 42 87  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 35 80  1  0
 48 95  1  0
 50 96  1  0
M  END


  Mrv1533004251509372D          

 50 56  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    4.2868   -1.6500    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
    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
    1.4289   -2.4750    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
    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
    4.2868    0.8250    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
    3.5724   -0.4125    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
    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
    6.4302   -0.4125    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  2  0  0  0  0
 11 30  1  0  0  0  0
 16 30  1  0  0  0  0
  5 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 33 47  1  0  0  0  0
 38 47  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2=CC3=C(C=C2OC)C2=C4C(C3)N(C)CCC4=CC(OC)=C2OC)=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N2O8/c1-41-11-9-22-16-33(45-4)34(46-5)19-26(22)28(41)14-25-15-30(43)32(44-3)21-31(25)50-36-18-24-13-29-38-23(10-12-42(29)2)17-37(48-7)40(49-8)39(38)27(24)20-35(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3

> <INCHI_KEY>
UJDHNXMYMWDWQG-UHFFFAOYSA-N

> <FORMULA>
C40H46N2O8

> <MOLECULAR_WEIGHT>
682.814

> <EXACT_MASS>
682.325416449

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.09591802596962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-yl}oxy)phenol

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
6.006292960666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.176064474392936

> <JCHEM_PKA_STRONGEST_BASIC>
8.019654714061554

> <JCHEM_POLAR_SURFACE_AREA>
91.32000000000001

> <JCHEM_REFRACTIVITY>
193.91729999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-yl}oxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.670  -6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   30                                                  
CONECT   25   24    9   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26    7   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   24   11   16                                                  
CONECT   31    5   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47                                                       
CONECT   47   46   33   38                                                  
CONECT   48   31   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₂O₈

Average Mass

682.8140 Da

Monoisotopic Mass

682.32542 Da

IUPAC Name

5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-yl}oxy)phenol

Traditional Name

5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-yl}oxy)phenol

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2=CC3=C(C=C2OC)C2=C4C(C3)N(C)CCC4=CC(OC)=C2OC)=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1O

InChI Identifier

InChI=1S/C40H46N2O8/c1-41-11-9-22-16-33(45-4)34(46-5)19-26(22)28(41)14-25-15-30(43)32(44-3)21-31(25)50-36-18-24-13-29-38-23(10-12-42(29)2)17-37(48-7)40(49-8)39(38)27(24)20-35(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3

InChI Key

UJDHNXMYMWDWQG-UHFFFAOYSA-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 dioicum	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
Methoxyphenol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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	5.51	ALOGPS
logP	6.01	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.18	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.32 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.92 m³·mol⁻¹	ChemAxon
Polarizability	76.1 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

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

308336

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-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol (NP0321647)

MOL for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

3D MOL for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

3D SDF for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

3D-SDF for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

PDB for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

3D PDB for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

SMILES for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

INCHI for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

Structure for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)

3D Structure for NP0321647 (5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]-2-methoxy-4-({4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-5-yl}oxy)phenol)