NP-MRD: Showing NP-Card for 5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (NP0176020)

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Record Information

Version

2.0

Created at

2022-09-03 13:36:52 UTC

Updated at

2022-09-03 13:36:52 UTC

NP-MRD ID

NP0176020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

Description

5-[3,7-Dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position. 5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol is found in Cerbera manghas. Based on a literature review very few articles have been published on 5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215362D          

 54 59  0  0  0  0            999 V2000
    1.4162    9.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    9.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    8.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    7.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    7.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    5.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    3.5724    2.0625    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
    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
    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
    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
    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
    5.0013   -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 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
    0.4323   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   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
    0.0000    0.8250    0.0000 O   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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 O   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
    2.9049    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    5.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    7.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    8.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    8.5672    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  1  0  0  0  0
  7  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 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
 34 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 47  2  0  0  0  0
 12 47  1  0  0  0  0
 11 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    8.8008    3.7697   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5702    3.2633   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    2.5959    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    2.4261    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    1.7724    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953    1.6039    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    0.2901    1.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4555   -0.7410    1.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    0.0196   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.8978   -0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.4966   -0.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3316   -1.5176   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -2.7957   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.7160   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -5.0040    0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -5.4715    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -3.3739   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -4.3204   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.1109   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -1.6429   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -1.7074   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -1.1888   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -1.2293   -0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7747   -0.1825    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.4782    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    0.4815    2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.1499    3.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    1.7570    2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8218    4.0478    3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2347    1.0985    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.4157   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7716    0.2739   -1.2816 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1067    1.7894   -2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209   -1.0664   -1.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1920   -2.0679   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144   -1.8828    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -0.5912   -2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.4910   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.1157   -4.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    0.6465   -5.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.0172   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -0.9558   -3.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5240    0.1402    0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8093   -0.6336    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0006    3.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1184    0.7935    3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881    1.1017    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658    1.9312    2.6654 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  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 48  1  0
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 49 50  1  0
 11 12  1  0
 12 13  2  0
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 17 18  1  0
 17 19  1  0
 19 47  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 22 23  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 38 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 31 28  1  0
 28 29  1  0
 29 30  1  0
 28 26  2  0
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 26 25  1  0
 25 24  2  0
  5 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53  3  1  0
 48  7  1  0
 47 12  1  0
 45 20  1  0
 24 23  1  0
 24 32  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 11 64  1  6
 48 94  1  6
 49 95  1  0
 49 96  1  0
 50 97  1  0
 13 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 18 69  1  0
 47 93  1  0
 21 70  1  0
 41 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 23 71  1  1
 38 84  1  6
 39 85  1  0
 39 86  1  0
 40 87  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 33 78  1  0
 33 79  1  0
 31 77  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 27 73  1  0
 25 72  1  0
 51 98  1  0
 52 99  1  0
 54100  1  0
M  END


  Mrv1652309032215362D          

 54 59  0  0  0  0            999 V2000
    1.4162    9.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    9.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    8.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    7.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    7.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    5.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    3.5724    2.0625    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
    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
    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
    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
    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
    5.0013   -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 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
    0.4323   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   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
    0.0000    0.8250    0.0000 O   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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 O   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
    2.9049    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    5.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    7.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    8.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    8.5672    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  1  0  0  0  0
  7  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 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
 34 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 47  2  0  0  0  0
 12 47  1  0  0  0  0
 11 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C(=C2)C2=CC(=CC(OC)=C2O)C2C(CO)C(O)(CO)CC3=CC(OC)=C(O)C=C23)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O14/c1-50-31-7-20(5-6-29(31)44)14-40(49)19-54-38(28(40)17-42)22-9-26(37(47)34(11-22)53-4)25-8-21(10-33(52-3)36(25)46)35-24-13-30(45)32(51-2)12-23(24)15-39(48,18-43)27(35)16-41/h5-13,27-28,35,38,41-49H,14-19H2,1-4H3

> <INCHI_KEY>
GMQUTGCCIVTTEZ-UHFFFAOYSA-N

> <FORMULA>
C40H46O14

> <MOLECULAR_WEIGHT>
750.794

> <EXACT_MASS>
750.288756161

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.36542730560012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.8996720046666655

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.708151017197451

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.108772269261019

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6753340705825126

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999997

> <JCHEM_REFRACTIVITY>
196.587

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.644  18.150   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.890  17.245   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.729  15.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.974  14.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.813  13.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.059  12.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.898  10.840   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.392  11.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.438  10.840   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.914   9.375   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.807  -3.757   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.173  -3.222   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.423   9.375   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.958   8.899   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.813   9.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.407  12.650   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.161  13.555   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.322  15.087   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.076  15.992   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   48                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   47                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   23   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   20   46                                                  
CONECT   46   45                                                            
CONECT   47   19   12                                                       
CONECT   48   11    7   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₄

Average Mass

750.7940 Da

Monoisotopic Mass

750.28876 Da

IUPAC Name

5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

Traditional Name

5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C(=C2)C2=CC(=CC(OC)=C2O)C2C(CO)C(O)(CO)CC3=CC(OC)=C(O)C=C23)=CC=C1O

InChI Identifier

InChI=1S/C40H46O14/c1-50-31-7-20(5-6-29(31)44)14-40(49)19-54-38(28(40)17-42)22-9-26(37(47)34(11-22)53-4)25-8-21(10-33(52-3)36(25)46)35-24-13-30(45)32(51-2)12-23(24)15-39(48,18-43)27(35)16-41/h5-13,27-28,35,38,41-49H,14-19H2,1-4H3

InChI Key

GMQUTGCCIVTTEZ-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
Cerbera manghas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

9,9p-dihydroxyaryltetralin lignans

Direct Parent

9,9p-dihydroxyaryltetralin lignans

Alternative Parents

Substituents

9,9p-dihydroxyaryltetralin lignan
Furanoid lignan
7,9p-epoxylignan
Linear 1,7-diphenylheptane skeleton
Tetrahydrofuran lignan
Biphenyl
Tetralin
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
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	2.37	ALOGPS
logP	1.9	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	196.59 m³·mol⁻¹	ChemAxon
Polarizability	76.37 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

14539966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (NP0176020)

MOL for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D MOL for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D SDF for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D-SDF for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

PDB for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D PDB for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

SMILES for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

INCHI for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

Structure for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D Structure for NP0176020 (5-[3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1h-naphthalen-1-yl]-5'-{4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)