NP-MRD: Showing NP-Card for [4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0257696)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 22:53:29 UTC

Updated at

2022-09-07 22:53:30 UTC

NP-MRD ID

NP0257696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Description

[4-(4-{[3,5-Dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Symplocos racemosa. [4-(4-{[3,5-Dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502242D          

 57 61  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
 44 54  1  0  0  0  0
 39 55  1  0  0  0  0
 55 56  2  0  0  0  0
 35 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
  -13.6511   -2.2199    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2082   -1.0312   -0.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8495   -0.7368   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9168   -1.6058    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5757   -1.3748    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -2.2859    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0601   -3.3940    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -2.1306    0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -2.9535    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652   -2.2444    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -0.8558    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -0.1926    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.2109    1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -0.8145    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.0214    0.5931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6059    1.3362    0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    2.2435    0.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5236    3.1830   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    4.0916   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    1.5615   -0.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2403    2.5020   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    0.5266    0.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0184   -0.1269   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.3346   -0.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8400   -0.3848    0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.4460    1.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7821   -0.3905    2.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548   -1.1224    3.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.5461    0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5882    1.8767    1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925    1.3300   -0.7159 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4943    1.0826   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828    0.8633   -1.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7400    1.4437   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    0.7988   -0.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6260    0.6388    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221    1.9161    1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1942   -0.4533   -1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4473   -0.2927   -2.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -0.8002   -2.6504 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4068   -2.1834   -2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8114   -0.6064   -2.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5569   -1.4326   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.3465   -1.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8192    0.8011   -2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.4646    0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -0.4959    2.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.6582    2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -2.1822    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.9359    0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -2.8857    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1577   -0.1786   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0361    0.6998   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6460    1.8814   -1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3310    2.3490   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4148    0.4447   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2994    1.3281   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2177   -2.3465    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7675   -2.1922    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2793   -3.0654   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3307   -2.5368    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -3.9812    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -3.0389    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -0.3523    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.7005    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.0359   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    2.8460    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    3.7692    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    2.6275   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    4.9593   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    1.1784   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    3.1306   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.1465    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.3615    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.9399    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600    0.3091    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -1.0822    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.5090    3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    2.4999    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    2.5361    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    2.2696   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    1.3633   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    1.5200   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    0.1200    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756    0.1443    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709    1.9395    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -1.2989   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6054   -0.9192   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184   -0.2737   -3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5111   -2.5689   -3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -0.9319   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352   -1.6978   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.6762   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    1.2966   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -1.4217    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -2.5390    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.8856    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.4493    3.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -3.9309    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -3.9872    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    0.0058   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.9059   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9205    2.0711   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2567    3.4510   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2917    1.1873   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 46  1  0
 46 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 44  1  0
 44 45  1  0
 22 20  1  0
 20 21  1  0
 20 17  1  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 56  2  0
 56 57  1  0
 56 53  1  0
 53 54  1  0
 54 55  1  0
 53 52  2  0
 10 51  1  0
 51 49  2  0
 49 50  1  0
 15 46  1  0
 49 14  1  0
 44 24  1  0
 52  5  1  0
 42 33  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
 46 95  1  6
 22 73  1  1
 24 74  1  1
 26 75  1  1
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  6
 33 82  1  6
 35 83  1  1
 36 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  1
 39 88  1  0
 40 89  1  6
 41 90  1  0
 42 91  1  6
 43 92  1  0
 44 93  1  6
 45 94  1  0
 20 71  1  6
 21 72  1  0
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 15 66  1  6
 13 65  1  0
 11 64  1  0
  9 62  1  0
  9 63  1  0
  4 61  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
 57105  1  0
 55102  1  0
 55103  1  0
 55104  1  0
 52101  1  0
 51100  1  0
 50 99  1  0
M  END


  Mrv1533004201502242D          

 57 61  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
 44 54  1  0  0  0  0
 39 55  1  0  0  0  0
 55 56  2  0  0  0  0
 35 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(CO)OC1C1=C(O)C=C(COC(=O)C2=CC(OC)=C(O)C(OC)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O22/c1-49-16-6-13(7-17(50-2)22(16)41)33(48)52-11-12-4-14(39)21(15(40)5-12)29-32(51-3)31(25(44)19(9-37)53-29)57-35-28(47)30(24(43)20(10-38)55-35)56-34-27(46)26(45)23(42)18(8-36)54-34/h4-7,18-20,23-32,34-47H,8-11H2,1-3H3

> <INCHI_KEY>
CPQXELYZEXRCBI-UHFFFAOYSA-N

> <FORMULA>
C35H48O22

> <MOLECULAR_WEIGHT>
820.747

> <EXACT_MASS>
820.263723186

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.48672987298131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-3.180708291666667

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.841461380096613

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223835656066024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.651806586844513

> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003

> <JCHEM_REFRACTIVITY>
184.26109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.339  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13    6   27                                                  
CONECT   27   26                                                            
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34   36   56                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   44                                                       
CONECT   55   39   56                                                       
CONECT   56   55   35   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
[4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₈O₂₂

Average Mass

820.7470 Da

Monoisotopic Mass

820.26372 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(CO)OC1C1=C(O)C=C(COC(=O)C2=CC(OC)=C(O)C(OC)=C2)C=C1O

InChI Identifier

InChI=1S/C35H48O22/c1-49-16-6-13(7-17(50-2)22(16)41)33(48)52-11-12-4-14(39)21(15(40)5-12)29-32(51-3)31(25(44)19(9-37)53-29)57-35-28(47)30(24(43)20(10-38)55-35)56-34-27(46)26(45)23(42)18(8-36)54-34/h4-7,18-20,23-32,34-47H,8-11H2,1-3H3

InChI Key

CPQXELYZEXRCBI-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
Symplocos racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Oligosaccharide
Hydrolyzable tannin
Phenolic glycoside
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
C-glycosyl compound
M-methoxybenzoic acid or derivatives
Glycosyl compound
Methoxyphenol
Benzyloxycarbonyl
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Resorcinol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.91	ALOGPS
logP	-3.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	342.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	184.26 m³·mol⁻¹	ChemAxon
Polarizability	80.49 Å³	ChemAxon
Number of Rings	5	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

73059617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0257696)

MOL for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0257696 ([4-(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)-3,5-dihydroxyphenyl]methyl 4-hydroxy-3,5-dimethoxybenzoate)