NP-MRD: Showing NP-Card for 6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0291725)

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Record Information

Version

2.0

Created at

2022-09-09 22:55:24 UTC

Updated at

2022-09-09 22:55:25 UTC

NP-MRD ID

NP0291725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

Description

6-({2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 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. 6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate is found in Acanthus montanus. 6-({2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 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


  Mrv1533004241515232D          

 57 61  0  0  0  0            999 V2000
    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 O   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 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   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
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 16 18  1  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
 22 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  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
 21 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
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 51 53  2  0  0  0  0
 46 53  1  0  0  0  0
 19 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 15 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    9.3597    4.8522    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    3.5172    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    2.4705    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    2.7487    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    1.7552    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    2.1050    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    3.3171    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.1893    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.6059    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0119    1.4279    1.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8363    2.7384    2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.7948    1.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2595    1.5962    2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.3545    0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6047   -0.7540    0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.7359   -0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0458   -0.4211    0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3000    0.9687    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    1.1939    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    0.1326    1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    2.4795    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    3.6114    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    4.9441    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291    5.1872    2.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631    6.4453    3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    7.5666    2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378    8.8121    2.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    7.3311    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    8.4430    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    6.0513    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.5060   -1.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0153    0.7622   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4768   -3.8379   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -4.5795   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -5.8807   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648   -6.9556   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -7.7918   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -8.8764   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -9.1271   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003  -10.2353   -2.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -8.3204   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -8.6494   -4.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -7.2324   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -2.1187   -1.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1624   -2.1524   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.1708   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.7838   -0.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4923    0.1818   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    0.4704    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490    0.1520    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6478   -0.1679    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.8614    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.1258   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5296   -1.0301    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    2.5883    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    3.5167    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    4.3525    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    6.6099    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105    9.6916    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0148   -3.9499   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8018   -6.6367   -3.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2239    0.9649   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.3929   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2599   -0.3211    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475   -3.1937    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -2.1598    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -2.1524    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2960    1.6791    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 55100  1  0
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  9 62  1  6
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 27 74  1  0
 29 75  1  0
 30 76  1  0
 12 65  1  1
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 10 63  1  1
 11 64  1  0
M  END


  Mrv1533004241515232D          

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   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   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
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    7.1447   -2.4750    0.0000 O   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
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
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  5  6  2  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
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
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  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  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  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
 22 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  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
 21 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
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 51 53  2  0  0  0  0
 46 53  1  0  0  0  0
 19 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 15 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OC1C(C)OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O19/c1-17-33(56-36(49)20-14-25(50-2)29(45)26(15-20)51-3)30(46)31(47)38(53-17)57-35-32(48)37(52-11-10-19-5-8-22(41)24(43)13-19)54-27(16-39)34(35)55-28(44)9-6-18-4-7-21(40)23(42)12-18/h4-9,12-15,17,27,30-35,37-43,45-48H,10-11,16H2,1-3H3

> <INCHI_KEY>
JYGIDILRMNIZGH-UHFFFAOYSA-N

> <FORMULA>
C38H44O19

> <MOLECULAR_WEIGHT>
804.751

> <EXACT_MASS>
804.247679197

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.14998030912257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.695817355999999

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.085792339286892

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.328658185201153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915676241472264

> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995

> <JCHEM_REFRACTIVITY>
193.13240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   56                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   24   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   21   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46                                                       
CONECT   54   19   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   15   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₈H₄₄O₁₉

Average Mass

804.7510 Da

Monoisotopic Mass

804.24768 Da

IUPAC Name

6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OC1C(C)OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C38H44O19/c1-17-33(56-36(49)20-14-25(50-2)29(45)26(15-20)51-3)30(46)31(47)38(53-17)57-35-32(48)37(52-11-10-19-5-8-22(41)24(43)13-19)54-27(16-39)34(35)55-28(44)9-6-18-4-7-21(40)23(42)12-18/h4-9,12-15,17,27,30-35,37-43,45-48H,10-11,16H2,1-3H3

InChI Key

JYGIDILRMNIZGH-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
Acanthus montanus	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

Hydrolyzable tannin
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Gallic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Dimethoxybenzene
M-dimethoxybenzene
Benzoate ester
Methoxyphenol
Benzoic acid or derivatives
Benzoyl
Styrene
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Catechol
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen 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	3.08	ALOGPS
logP	2.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.05 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	193.13 m³·mol⁻¹	ChemAxon
Polarizability	78.15 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0291725)

MOL for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0291725 (6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)