NP-MRD: Showing NP-Card for 5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (NP0254590)

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Record Information

Version

1.0

Created at

2022-09-07 18:48:10 UTC

Updated at

2022-09-07 18:48:10 UTC

NP-MRD ID

NP0254590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Cerberalignan L 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-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-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 Cerberalignan L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220482D          

 52 57  0  0  1  0            999 V2000
    4.9259    8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    8.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    7.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    6.9631    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  1  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  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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  1  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
    2.5787    7.1124    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
    3.4186    8.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    9.0890    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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 21 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
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 45  2  0  0  0  0
 11 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    8.3205    4.1113   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    2.9988   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.7046   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    1.3754   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    0.0413   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -0.2849   -0.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1807    0.4057   -2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.7617   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -1.8801   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -1.3063    0.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5586   -1.2546    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.4868    2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.5508    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -1.7785    4.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -1.9579    5.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -1.3748    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -1.4636    2.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -1.1376    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.9650   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.1494   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.0567   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.7400   -1.0940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3722   -0.1058   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464   -1.4539   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309   -2.2155   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -3.5702    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625   -1.5683    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6809   -2.3161    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9243   -1.6993    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954   -0.2228   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    0.4931   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    1.9759   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    2.6454   -0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8839    2.8419    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    3.6191    1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.9573   -0.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1668    2.9750   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    4.0797    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -0.7961   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.6224   -2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -2.3660   -3.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -2.2195   -4.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.7029   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -2.5233   -1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -1.0799    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    0.0177    0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2581    0.4675    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -0.4523    2.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997   -0.9397   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2073   -0.5872   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    0.7042    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9357    0.9876    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9037   -1.4097    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023    1.9808    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 28 29  1  0
 27 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 51  3  1  0
 46  6  1  0
 45 11  1  0
 43 19  1  0
 23 22  1  0
 23 31  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
 49 94  1  0
 50 95  1  0
 52 96  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  1
 46 90  1  6
 47 91  1  0
 47 92  1  0
 48 93  1  0
 12 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 17 65  1  0
 45 89  1  0
 20 66  1  0
 39 84  1  0
 42 85  1  0
 42 86  1  0
 42 87  1  0
 44 88  1  0
 22 67  1  6
 36 80  1  1
 37 81  1  0
 37 82  1  0
 38 83  1  0
 33 76  1  6
 34 77  1  0
 34 78  1  0
 35 79  1  0
 32 74  1  0
 32 75  1  0
 30 73  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 26 69  1  0
 24 68  1  0
M  END


  Mrv1652309072220482D          

 52 57  0  0  1  0            999 V2000
    4.9259    8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    8.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    7.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    6.9631    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  1  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  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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  1  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
    2.5787    7.1124    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
    3.4186    8.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    9.0890    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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 21 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
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 45  2  0  0  0  0
 11 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@@]1(O)CO[C@@H]([C@H]1CO)C1=CC(OC)=C(O)C(=C1)C1=CC(=CC(OC)=C1O)[C@@H]1[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H44O13/c1-48-31-10-19-7-22(15-40)27(16-41)35(24(19)14-30(31)44)20-8-25(36(45)33(11-20)50-3)26-9-21(12-34(51-4)37(26)46)38-28(17-42)39(47,18-52-38)23-5-6-29(43)32(13-23)49-2/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38+,39-/m0/s1

> <INCHI_KEY>
AGPXZLYNVBYGTK-GKJAATHNSA-N

> <FORMULA>
C39H44O13

> <MOLECULAR_WEIGHT>
720.768

> <EXACT_MASS>
720.278191477

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.62413004362247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.6508001076666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.665907433754109

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.092545926860366

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036864623330134

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
190.47969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2S,3R,4R)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.195  16.687   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.034  15.156   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.627  14.529   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.466  12.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.059  12.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.898  10.840   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.392  11.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.438  10.840   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.914   9.375   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   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  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.423   9.375   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.958   8.899   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.813   9.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.813  13.277   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.974  14.808   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.381  15.435   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.542  16.966   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8   46                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   45                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   23   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   22   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   21   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   19   44                                                  
CONECT   44   43                                                            
CONECT   45   18   11                                                       
CONECT   46   10    6   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄O₁₃

Average Mass

720.7680 Da

Monoisotopic Mass

720.27819 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@@]1(O)CO[C@@H]([C@H]1CO)C1=CC(OC)=C(O)C(=C1)C1=CC(=CC(OC)=C1O)[C@@H]1[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C12

InChI Identifier

InChI=1S/C39H44O13/c1-48-31-10-19-7-22(15-40)27(16-41)35(24(19)14-30(31)44)20-8-25(36(45)33(11-20)50-3)26-9-21(12-34(51-4)37(26)46)38-28(17-42)39(47,18-52-38)23-5-6-29(43)32(13-23)49-2/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38+,39-/m0/s1

InChI Key

AGPXZLYNVBYGTK-GKJAATHNSA-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
Biphenyl
Tetralin
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Oxolane
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
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

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

101831583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (NP0254590)

MOL for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D MOL for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D SDF for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D-SDF for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

PDB for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D PDB for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

SMILES for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

INCHI for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

Structure for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)

3D Structure for NP0254590 (5-[(1s,2r,3r)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5'-[(2s,3r,4r)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol)