NP-MRD: Showing NP-Card for [4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate (NP0303538)

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Record Information

Version

2.0

Created at

2022-09-10 17:59:00 UTC

Updated at

2022-09-10 17:59:01 UTC

NP-MRD ID

NP0303538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

Description

[4-({6-[({4-[(3,4-Dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-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-({6-[({4-[(3,4-Dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516452D          

 55 59  0  0  0  0            999 V2000
    2.1677  -13.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828  -13.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183  -12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334  -11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690  -11.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894  -10.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744  -11.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388  -12.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237  -13.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882  -13.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -9.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455  -10.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -9.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -7.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -6.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -5.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -7.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -8.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -8.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -6.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -7.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 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
 34 43  1  0  0  0  0
 28 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 15 55  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   12.6978   -3.8713    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2903   -3.1045   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869   -2.0715   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497   -1.7155    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -0.6698    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    0.0370   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5257    1.0867   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854    1.5440   -1.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.5800    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    2.5181    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    2.0508    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    2.8634    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.4013    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.0936   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.6331   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    1.3073   -0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2797    0.3040   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.7620    0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5053    0.8657    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    1.2676    2.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    0.3155    2.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8362    0.8479    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    0.3331    2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.1162    2.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1524   -1.7093    3.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -1.7579    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488   -1.5469    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -1.5703   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -1.8036   -1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   -1.2792   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2171   -1.4935    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5407   -1.1589    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8626    0.7473   -3.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9730   -0.6928   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.5769    3.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2017    0.2720    4.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    1.9261   -0.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9028    1.4185   -1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    2.8389   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6551    3.7813   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.0317   -1.6427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8772    2.8448   -2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.3180   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -1.0329   -0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1801   -0.3175   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4086    3.0414    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2271   -0.4066    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153    0.7948    3.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865    0.1786    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4311   -1.4710    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3286    0.1667   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067    0.1822   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130    0.1006   -3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5377   -0.9285   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2222   -1.2984   -4.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 52  1  0
 52 53  2  0
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M  END


  Mrv1533004151516452D          

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   -1.4834   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6342   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1441    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0406   -7.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0707   -8.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8823   -6.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -7.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 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
 34 43  1  0  0  0  0
 28 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 15 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)OCC1=CC=C(OC2OC(COC3OCC(O)(COC(=O)C4=CC=C(OC)C(OC)=C4)C3O)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O18/c1-45-22-10-7-20(13-26(22)48-4)33(42)50-15-19-6-9-24(25(12-19)47-3)54-35-31(40)30(39)29(38)28(55-35)16-51-36-32(41)37(44,18-53-36)17-52-34(43)21-8-11-23(46-2)27(14-21)49-5/h6-14,28-32,35-36,38-41,44H,15-18H2,1-5H3

> <INCHI_KEY>
NFUXKMNPXOYFNF-UHFFFAOYSA-N

> <FORMULA>
C37H44O18

> <MOLECULAR_WEIGHT>
776.741

> <EXACT_MASS>
776.252764577

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.62509040518788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.5600069426666663

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30541532210809

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.690266949935035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686014616489

> <JCHEM_POLAR_SURFACE_AREA>
236.81999999999996

> <JCHEM_REFRACTIVITY>
185.62939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       4.046 -25.943   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.141 -24.697   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.768 -23.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.862 -22.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.489 -20.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.020 -20.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.925 -21.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299 -23.129   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.204 -24.375   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.578 -25.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.647 -19.070   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.741 -17.824   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.178 -18.909   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.805 -17.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.899 -16.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.368 -16.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.463 -15.171   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.089 -13.764   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.184 -12.518   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.652 -12.679   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.747 -11.433   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.216 -11.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.690 -10.348   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.063  -8.942   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.968  -7.696   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.508  -7.696   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.984  -6.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.738  -5.326   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.769  -4.181   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.708  -4.181   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.184  -2.717   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.153  -1.572   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.353  -1.893   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.629  -0.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.136   0.212   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.612   1.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.581   2.822   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.057   4.286   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.563   4.606   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.075   2.501   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.956   3.646   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.462   3.326   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.401   1.037   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.493  -6.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.972  -5.755   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.411 -13.001   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.942 -13.162   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.494 -14.247   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.132 -15.654   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.026 -14.086   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.931 -15.332   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.621 -13.603   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.247 -12.196   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.779 -12.035   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.526 -14.849   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   55                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   50                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   44                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   34                                                       
CONECT   44   28   25   45                                                  
CONECT   45   44                                                            
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   20   51                                                  
CONECT   51   50                                                            
CONECT   52   18   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   15                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
[4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₈

Average Mass

776.7410 Da

Monoisotopic Mass

776.25276 Da

IUPAC Name

[4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

Traditional Name

[4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)OCC1=CC=C(OC2OC(COC3OCC(O)(COC(=O)C4=CC=C(OC)C(OC)=C4)C3O)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C37H44O18/c1-45-22-10-7-20(13-26(22)48-4)33(42)50-15-19-6-9-24(25(12-19)47-3)54-35-31(40)30(39)29(38)28(55-35)16-51-36-32(41)37(44,18-53-36)17-52-34(43)21-8-11-23(46-2)27(14-21)49-5/h6-14,28-32,35-36,38-41,44H,15-18H2,1-5H3

InChI Key

NFUXKMNPXOYFNF-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

Not Available

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

Hydrolyzable tannin
Phenolic glycoside
Disaccharide
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
P-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Benzyloxycarbonyl
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Oxane
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	1.92	ALOGPS
logP	1.56	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	236.82 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	185.63 m³·mol⁻¹	ChemAxon
Polarizability	78.63 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

72987744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate (NP0303538)

MOL for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

3D MOL for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

3D SDF for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

3D-SDF for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

PDB for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

3D PDB for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

SMILES for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

INCHI for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

Structure for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)

3D Structure for NP0303538 ([4-({6-[({4-[(3,4-dimethoxybenzoyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate)