NP-MRD: Showing NP-Card for eucalmaidin C (NP0034741)

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Record Information

Version

2.0

Created at

2021-06-20 18:23:01 UTC

Updated at

2021-06-30 00:05:20 UTC

NP-MRD ID

NP0034741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eucalmaidin C

Provided By

JEOL Database JEOL Logo

Description

Eucalmaidin C 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. eucalmaidin C is found in Eucalyptus maideni. eucalmaidin C was first documented in 2009 (Tian, L. -W., et al.). Based on a literature review very few articles have been published on Eucalmaidin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120233D          

 71 73  0  0  0  0            999 V2000
    2.4804   -1.4443    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -2.0893    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.3693   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.0630   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.5705   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.9615   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.5224   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.5980   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.1108   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.4192   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -2.1879   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.6065   -4.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.0270   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -3.3236   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.3806   -0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0975   -3.1879    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -3.2321    0.7891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8671   -2.8369    2.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2035   -1.6202    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.4879    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.3843    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    0.6239    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.6751    3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.7366    3.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5361    2.4760    2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5169    3.6466    2.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8727    4.8321    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    3.1768    3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    4.1442    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    2.8927    1.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870    1.6692    1.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0358   -4.6378    0.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4535   -4.7277    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -4.9778   -0.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0278   -6.3356   -1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -4.7844   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8841   -4.9901   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.5706    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.1523    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.1723    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.4727    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    3.4855   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.4046   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.3538   -5.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.3516   -5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -0.7325   -4.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -2.6222   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -2.5013    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -3.6082    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -2.7351    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.0847    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    2.4306    4.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.2507    4.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.7488    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    4.5535    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    5.2721    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    5.6365    3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.8882    4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.3241    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    3.9683    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3800    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    3.4534    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    3.5543    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.2093    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.0129    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -5.3798    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -5.5746    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -4.3627   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -6.5431   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -5.5560   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -4.5837   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0  0  0  0
 22 31  1  0  0  0  0
 25 26  1  0  0  0  0
 10  9  2  0  0  0  0
 26 27  1  0  0  0  0
 13 10  1  0  0  0  0
 26 28  1  0  0  0  0
  9  5  1  0  0  0  0
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 36 34  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 13  1  0  0  0  0
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  3  2  1  0  0  0  0
  3 13  2  0  0  0  0
  5  6  1  0  0  0  0
 22 20  1  0  0  0  0
  6  7  2  0  0  0  0
 30 25  1  0  0  0  0
  6  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
 24 23  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
  9 43  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 25 54  1  6  0  0  0
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 23 51  1  0  0  0  0
 31 64  1  0  0  0  0
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 27 55  1  0  0  0  0
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 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 15 47  1  6  0  0  0
 32 66  1  1  0  0  0
 33 67  1  0  0  0  0
 34 68  1  6  0  0  0
 35 69  1  0  0  0  0
 36 70  1  1  0  0  0
 37 71  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 17 48  1  6  0  0  0
  8 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
  4 41  1  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    2.4804   -1.4443    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -2.0893    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.3693   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.0630   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.5705   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.9615   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.5224   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.5980   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.1108   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.4192   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -2.1879   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.6065   -4.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.0270   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -3.3236   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.3806   -0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0975   -3.1879    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8671   -2.8369    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -1.6202    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9720    0.6751    3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.7366    3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5169    3.6466    2.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  4 41  1  0
M  END


  Mrv1652306202120233D          

 71 73  0  0  0  0            999 V2000
    2.4804   -1.4443    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -2.0893    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.3693   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.0630   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.5705   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.9615   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.5224   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.5980   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.1108   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.4192   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -2.1879   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.6065   -4.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.0270   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -3.3236   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.3806   -0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0975   -3.1879    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -3.2321    0.7891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8671   -2.8369    2.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2035   -1.6202    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.4879    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.3843    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    0.6239    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.6751    3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.7366    3.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5361    2.4760    2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5169    3.6466    2.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8727    4.8321    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    3.1768    3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    4.1442    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    2.8927    1.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870    1.6692    1.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0358   -4.6378    0.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4535   -4.7277    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -4.9778   -0.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0278   -6.3356   -1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -4.7844   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8841   -4.9901   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.5706    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.1523    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.1723    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.4727    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    3.4855   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.4046   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.3538   -5.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.3516   -5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -0.7325   -4.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -2.6222   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -2.5013    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -3.6082    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -2.7351    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.0847    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    2.4306    4.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.2507    4.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.7488    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    4.5535    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    5.2721    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    5.6365    3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.8882    4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.3241    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    3.9683    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3800    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    3.4534    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    3.5543    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.2093    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.0129    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -5.3798    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -5.5746    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -4.3627   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -6.5431   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -5.5560   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -4.5837   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0  0  0  0
 22 31  1  0  0  0  0
 25 26  1  0  0  0  0
 10  9  2  0  0  0  0
 26 27  1  0  0  0  0
 13 10  1  0  0  0  0
 26 28  1  0  0  0  0
  9  5  1  0  0  0  0
 15 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 18 19  1  0  0  0  0
 14 13  1  0  0  0  0
 26 29  1  6  0  0  0
  3  2  1  0  0  0  0
  3 13  2  0  0  0  0
  5  6  1  0  0  0  0
 22 20  1  0  0  0  0
  6  7  2  0  0  0  0
 30 25  1  0  0  0  0
  6  8  1  0  0  0  0
 20 19  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  2  0  0  0  0
 24 23  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
  9 43  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 25 54  1  6  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 23 51  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 15 47  1  6  0  0  0
 32 66  1  1  0  0  0
 33 67  1  0  0  0  0
 34 68  1  6  0  0  0
 35 69  1  0  0  0  0
 36 70  1  1  0  0  0
 37 71  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 17 48  1  6  0  0  0
  8 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
  4 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(OC([H])([H])[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])([H])[C@@]([H])(C([H])([H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O12/c1-25(2,32)14-7-5-12(6-8-14)23(31)35-11-17-18(26)19(27)20(28)24(36-17)37-21-15(33-3)9-13(22(29)30)10-16(21)34-4/h5,9-10,14,17-20,24,26-28,32H,6-8,11H2,1-4H3,(H,29,30)/t14-,17+,18+,19-,20+,24-/m0/s1

> <INCHI_KEY>
LVNALXGIGSGQFA-TWASCSGLSA-N

> <FORMULA>
C25H34O12

> <MOLECULAR_WEIGHT>
526.535

> <EXACT_MASS>
526.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.59004202306517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.0076473423333332

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.201451014959208

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.874905726232914

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8730541439634986

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
127.05280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    2.4804   -1.4443    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -2.0893    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.3693   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.0630   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.5705   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.9615   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.5224   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.5980   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.1108   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.4192   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -2.1879   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.6065   -4.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.0270   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -3.3236   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.3806   -0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0975   -3.1879    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -3.2321    0.7891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8671   -2.8369    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -1.6202    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.4879    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.3843    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    0.6239    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.6751    3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.7366    3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    2.4760    2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5169    3.6466    2.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8727    4.8321    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    3.1768    3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    4.1442    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    2.8927    1.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.6692    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -4.6378    0.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4535   -4.7277    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -4.9778   -0.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0278   -6.3356   -1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -4.7844   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8841   -4.9901   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.5706    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.1523    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.1723    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.4727    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    3.4855   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.4046   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.3538   -5.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.3516   -5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -0.7325   -4.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -2.6222   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -2.5013    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -3.6082    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -2.7351    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.0847    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    2.4306    4.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.2507    4.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.7488    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    4.5535    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    5.2721    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    5.6365    3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.8882    4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.3241    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    3.9683    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3800    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    3.4534    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    3.5543    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.2093    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.0129    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -5.3798    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -5.5746    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -4.3627   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5862   -5.5560   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -4.5837   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  2  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.480  -1.444   2.259  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.899  -2.089   1.136  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.770  -1.369  -0.021  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.224  -0.063  -0.207  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.052   0.571  -1.446  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.508   1.962  -1.685  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.526   2.522  -2.764  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.899   2.598  -0.564  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.451  -0.111  -2.516  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.000  -1.419  -2.349  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.425  -2.188  -3.329  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.288  -1.607  -4.621  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.135  -2.027  -1.088  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.708  -3.324  -0.906  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.723  -3.381  -0.754  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.097  -3.188   0.613  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.524  -3.232   0.789  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.867  -2.837   2.235  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.204  -1.620   2.637  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.576  -0.488   1.994  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.489  -0.384   1.190  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.639   0.624   2.315  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.972   0.675   3.483  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.042   1.737   3.804  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.536   2.476   2.545  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.517   3.647   2.834  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.873   4.832   3.556  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.749   3.177   3.617  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.998   4.144   1.576  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.679   2.893   1.693  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.487   1.669   1.244  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.036  -4.638   0.451  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.454  -4.728   0.593  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.649  -4.978  -0.992  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.028  -6.336  -1.273  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.151  -4.784  -1.225  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.884  -4.990  -2.624  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.895  -0.571   2.560  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.473  -2.152   3.094  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.522  -1.172   2.062  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.725   0.473   0.592  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.161   3.486  -0.905  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.353   0.405  -3.467  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.266  -1.354  -5.045  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.176  -2.352  -5.274  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.370  -0.733  -4.591  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.215  -2.622  -1.379  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.979  -2.501   0.111  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.506  -3.608   2.924  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.947  -2.735   2.389  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.133  -0.085   4.246  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.403   2.431   4.525  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.890   1.251   4.298  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.094   1.749   1.937  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.478   4.553   4.537  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.064   5.272   2.963  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.604   5.636   3.702  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.502   2.888   4.643  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.225   2.324   3.119  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.507   3.968   3.660  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.340   3.380   1.071  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.366   3.453   0.805  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.334   3.554   2.274  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.987   1.209   0.382  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.470   2.013   0.899  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.593  -5.380   1.127  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.701  -5.575   0.168  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.228  -4.363  -1.693  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.604  -6.543  -2.131  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.586  -5.556  -0.687  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.008  -4.584  -2.792  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    2   13    4                                                  
CONECT    4    5    3   41                                                  
CONECT    5    9    6    4                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   42                                                       
CONECT    9   10    5   43                                                  
CONECT   10    9   13   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   44   45   46                                             
CONECT   13   10   14    3                                                  
CONECT   14   13   15                                                       
CONECT   15   36   16   14   47                                             
CONECT   16   17   15                                                       
CONECT   17   32   16   18   48                                             
CONECT   18   19   17   49   50                                             
CONECT   19   18   20                                                       
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   31   20                                                  
CONECT   23   22   24   51                                                  
CONECT   24   25   23   52   53                                             
CONECT   25   26   30   24   54                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   55   56   57                                             
CONECT   28   26   58   59   60                                             
CONECT   29   26   61                                                       
CONECT   30   25   31   62   63                                             
CONECT   31   22   30   64   65                                             
CONECT   32   34   17   33   66                                             
CONECT   33   32   67                                                       
CONECT   34   36   32   35   68                                             
CONECT   35   34   69                                                       
CONECT   36   15   34   37   70                                             
CONECT   37   36   71                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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    1.4506   -0.1108   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
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  9  5  1  0
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 32 33  1  0
 34 35  1  0
 36 37  1  0
 18 19  1  0
 14 13  1  0
 26 29  1  6
  3  2  1  0
  3 13  2  0
  5  6  1  0
 22 20  1  0
  6  7  2  0
 30 25  1  0
  6  8  1  0
 20 19  1  0
 10 11  1  0
 30 31  1  0
  2  1  1  0
 20 21  2  0
 11 12  1  0
 25 24  1  0
  5  4  2  0
 24 23  1  0
  4  3  1  0
 17 18  1  0
 15 14  1  0
  9 43  1  0
 30 62  1  0
 30 63  1  0
 25 54  1  6
 24 52  1  0
 24 53  1  0
 23 51  1  0
 31 64  1  0
 31 65  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 15 47  1  6
 32 66  1  1
 33 67  1  0
 34 68  1  6
 35 69  1  0
 36 70  1  1
 37 71  1  0
 18 49  1  0
 18 50  1  0
 17 48  1  6
  8 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  4 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₁₂

Average Mass

526.5350 Da

Monoisotopic Mass

526.20503 Da

IUPAC Name

3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl]oxy}benzoic acid

Traditional Name

3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(4R)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl]oxy}benzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C(OC([H])([H])[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])([H])[C@@]([H])(C([H])([H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C25H34O12/c1-25(2,32)14-7-5-12(6-8-14)23(31)35-11-17-18(26)19(27)20(28)24(36-17)37-21-15(33-3)9-13(22(29)30)10-16(21)34-4/h5,9-10,14,17-20,24,26-28,32H,6-8,11H2,1-4H3,(H,29,30)/t14-,17+,18+,19-,20+,24-/m0/s1

InChI Key

LVNALXGIGSGQFA-TWASCSGLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eucalyptus maideni	JEOL database	Tian, L. -W., et al, J. Nat. Prod. 72, 1608 (2009)

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
Saccharolipid
Phenolic glycoside
Gallic acid or derivatives
O-glycosyl compound
M-methoxybenzoic acid or derivatives
Glycosyl compound
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
M-dimethoxybenzene
Dimethoxybenzene
P-menthane monoterpenoid
Benzoic acid or derivatives
Benzoic acid
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Benzoyl
Sugar acid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	1.14	ALOGPS
logP	1.01	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.05 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	3	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

24654999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44482056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian, L. -W., et al. (2009). Tian, L. -W., et al, J. Nat. Prod. 72, 1608 (2009). J. Nat. Prod..

Showing NP-Card for eucalmaidin C (NP0034741)

MOL for NP0034741 (eucalmaidin C)

3D MOL for NP0034741 (eucalmaidin C)

3D SDF for NP0034741 (eucalmaidin C)

3D-SDF for NP0034741 (eucalmaidin C)

PDB for NP0034741 (eucalmaidin C)

3D PDB for NP0034741 (eucalmaidin C)

SMILES for NP0034741 (eucalmaidin C)

INCHI for NP0034741 (eucalmaidin C)

Structure for NP0034741 (eucalmaidin C)

3D Structure for NP0034741 (eucalmaidin C)