NP-MRD: Showing NP-Card for 1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol (NP0187228)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 03:19:29 UTC

Updated at

2022-09-04 03:19:29 UTC

NP-MRD ID

NP0187228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol

Description

1-{4-[5-(7-Hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol is found in Litsea lancifolia. Based on a literature review very few articles have been published on 1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205192D          

 45 50  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
   -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 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
   -1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    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 O   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
    0.7145   -1.2375    0.0000 N   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
    2.1434   -0.4125    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 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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    0.7145   -3.7125    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
   -1.4289   -4.1250    0.0000 O   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
   -2.1434   -1.2375    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
   -2.8579    0.8250    0.0000 N   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
   -3.5724    2.0625    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 23 35  1  0  0  0  0
 20 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 42  1  0  0  0  0
 10 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
  -11.5545   -1.2853   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0374   -1.7697   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6931   -1.5065   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024   -0.7993   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5481   -0.5187   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -0.9619    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -1.6685    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1336   -1.9462    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8845   -2.6653    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722   -0.6482    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -1.0909    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -1.7518    2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495   -0.8168    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -1.2916    3.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.0696    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239   -0.3579    2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.1432    2.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.6220    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.0726    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.7697    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    0.0553    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -1.1642    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.6732   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    1.9150   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    2.6551   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545    1.9481   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.5133   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072   -0.1959   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -1.5348   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567   -2.2642   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -1.6139   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275   -2.1320   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -3.4825   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   -1.4303   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.0855   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.1016    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    2.7077    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    1.9592    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    2.5278    2.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    3.9129    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.1021    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.1242    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    0.0217   -0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.5337   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989    0.2515   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3381   -0.1986   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6437   -1.4639   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0533   -1.7782   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3212   -0.4448   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.0351    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4771   -2.9974    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.8437    3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -1.4486    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.9722    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    3.1108   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    3.5930   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.1406   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    2.4003   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907    0.3094   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2019   -2.2296   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829   -1.3768   -3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828   -0.6546   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610   -4.0523   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -1.9441    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    2.7316    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    3.7620    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    4.0541    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    4.4778    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    4.1659    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.6604    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.2903    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    1.6487   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.1777   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   -0.3170   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    1.2108   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 43  2  0
 43 44  1  0
 44 45  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 16 41  1  0
 41 42  2  0
  8  3  1  0
 42 13  1  0
 45  5  1  0
 38 18  1  0
 35 23  1  0
 35 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  7 50  1  0
  9 51  1  0
 44 72  1  0
 44 73  1  0
 45 74  1  0
 45 75  1  0
 14 52  1  0
 15 53  1  0
 19 54  1  0
 36 65  1  0
 37 66  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 41 70  1  0
 42 71  1  0
M  END


  Mrv1652309042205192D          

 45 50  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
   -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 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
   -1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    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 O   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
    0.7145   -1.2375    0.0000 N   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
    2.1434   -0.4125    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 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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    0.7145   -3.7125    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
   -1.4289   -4.1250    0.0000 O   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
   -2.1434   -1.2375    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
   -2.8579    0.8250    0.0000 N   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
   -3.5724    2.0625    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 23 35  1  0  0  0  0
 20 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 42  1  0  0  0  0
 10 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C(=NCC2)C(=O)C1=CC=C(OC2=CC(=CC=C2OC)C(=O)C2=NCCC3=CC(OC)=C(O)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30N2O8/c1-42-28-9-6-22(35(41)33-25-18-27(39)30(44-3)15-21(25)11-13-37-33)16-31(28)45-23-7-4-19(5-8-23)34(40)32-24-17-26(38)29(43-2)14-20(24)10-12-36-32/h4-9,14-18,38-39H,10-13H2,1-3H3

> <INCHI_KEY>
ILPJEQFAFCKFSL-UHFFFAOYSA-N

> <FORMULA>
C35H30N2O8

> <MOLECULAR_WEIGHT>
606.631

> <EXACT_MASS>
606.200215934

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.38032585129992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol

> <JCHEM_LOGP>
5.488802154666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.69051804987224

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08845830026204

> <JCHEM_PKA_STRONGEST_BASIC>
3.136002089398784

> <JCHEM_POLAR_SURFACE_AREA>
136.24

> <JCHEM_REFRACTIVITY>
168.20659999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   43                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27   23                                                  
CONECT   36   20   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   18   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   16   42                                                       
CONECT   42   41   13                                                       
CONECT   43   10   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀N₂O₈

Average Mass

606.6310 Da

Monoisotopic Mass

606.20022 Da

IUPAC Name

1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol

Traditional Name

1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(=NCC2)C(=O)C1=CC=C(OC2=CC(=CC=C2OC)C(=O)C2=NCCC3=CC(OC)=C(O)C=C23)C=C1

InChI Identifier

InChI=1S/C35H30N2O8/c1-42-28-9-6-22(35(41)33-25-18-27(39)30(44-3)15-21(25)11-13-37-33)16-31(28)45-23-7-4-19(5-8-23)34(40)32-24-17-26(38)29(43-2)14-20(24)10-12-36-32/h4-9,14-18,38-39H,10-13H2,1-3H3

InChI Key

ILPJEQFAFCKFSL-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
Litsea lancifolia	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

Benzylisoquinoline
Oxyneolignan skeleton
Diphenylether
Diaryl ether
Dihydroisoquinoline
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Ketimine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Ether
Organic oxide
Imine
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	5.49	ChemAxon
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	3.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.24 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.21 m³·mol⁻¹	ChemAxon
Polarizability	64.38 Å³	ChemAxon
Number of Rings	6	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

162946292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol (NP0187228)

MOL for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

3D MOL for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

3D SDF for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

3D-SDF for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

PDB for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

3D PDB for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

SMILES for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

INCHI for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

Structure for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)

3D Structure for NP0187228 (1-{4-[5-(7-hydroxy-6-methoxy-3,4-dihydroisoquinoline-1-carbonyl)-2-methoxyphenoxy]benzoyl}-6-methoxy-3,4-dihydroisoquinolin-7-ol)