NP-MRD: Showing NP-Card for [(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0174470)

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Record Information

Version

2.0

Created at

2022-09-03 11:43:50 UTC

Updated at

2022-09-03 11:43:50 UTC

NP-MRD ID

NP0174470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Description

Newbouldioside A 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. [(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Newbouldia laevis. Based on a literature review very few articles have been published on Newbouldioside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213432D          

 54 58  0  0  1  0            999 V2000
    0.4739    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2665   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6119   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -6.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4559   -6.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0291   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -5.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1851   -6.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -6.7481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3411   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -6.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3110   -6.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -5.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6399   -4.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -5.2408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9989   -4.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -7.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -7.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697   -8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -9.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -7.0706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -7.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.4368    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 46  1  0  0  0  0
 14 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  6  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    6.8837   -1.0923   -3.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -0.1753   -3.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.2688   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -0.1542   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    0.2855    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.2113    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    0.1282    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.0064    0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -1.5622    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.5765    1.1862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4286    0.1450    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.3930    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.0146    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.0388    1.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4250   -0.1421    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.0737    1.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4145   -1.2841    1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7764   -2.4784    1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -3.1247   -0.1465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6581   -4.3547    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -5.3003    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6094   -6.5265    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -5.6638   -0.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9398   -6.6618   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -4.4155   -0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1731   -4.6819   -1.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -3.2314   -1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2582   -3.3532   -2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.2093    2.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2446   -2.3570    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.0066    1.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4317    0.1180    2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360   -1.0163    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    1.1065    1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5396    3.1308    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    3.6277   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    4.5348   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    4.1115   -2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    5.0466   -3.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    6.3995   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    7.3012   -4.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    6.8212   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    8.1928   -1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    5.8811   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.2191    1.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6436   -1.7776    2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    1.1714    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.6437   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    2.4998    0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341    3.3375    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    1.1577   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6027   -2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1516   -1.4693   -4.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -1.9518   -3.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -0.8499   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -2.2127   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -2.2424    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    1.0939    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.2255   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.0506   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.2855    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    0.0605    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.1095    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.4889   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -4.9519    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -6.4291    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -7.4527    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -6.6430    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -6.0260   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -7.5691   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7997   -4.7231   -2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.3181   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2043    8.2660   -4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    8.5649   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    6.2245   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.9426    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -1.1066    3.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522    1.5416    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916    2.9281    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5690    3.9802    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3810    4.1323    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443    2.2660   -1.6385 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
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 49 50  1  0
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 54100  1  0
  9 59  1  0
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 35 84  1  6
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 43 91  1  0
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 29 78  1  1
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 24 73  1  0
 25 74  1  1
 26 75  1  0
 27 76  1  6
 28 77  1  0
 47 94  1  6
 48 95  1  0
M  END


  Mrv1652309032213432D          

 54 58  0  0  1  0            999 V2000
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    3.3110   -6.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6399   -4.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9989   -4.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -7.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -7.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697   -8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -9.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -7.0706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -7.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.4368    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 46  1  0  0  0  0
 14 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  6  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O20/c1-14-22(38)25(41)26(42)31(51-14)53-27-24(40)21(11-35)52-32(48-7-6-15-4-5-17(36)18(37)8-15)28(27)54-33-29(43)34(45,13-50-33)12-49-30(44)16-9-19(46-2)23(39)20(10-16)47-3/h4-5,8-10,14,21-22,24-29,31-33,35-43,45H,6-7,11-13H2,1-3H3/t14-,21+,22-,24+,25+,26+,27-,28+,29-,31-,32+,33-,34+/m0/s1

> <INCHI_KEY>
CQFMTQVLSYLJHR-PAVXMKLNSA-N

> <FORMULA>
C34H46O20

> <MOLECULAR_WEIGHT>
774.722

> <EXACT_MASS>
774.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.38166805149245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5S)-5-{[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.0074417786666656

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.484889562542334

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.394269826125303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542210248397

> <JCHEM_POLAR_SURFACE_AREA>
302.44

> <JCHEM_REFRACTIVITY>
176.27310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5S)-5-{[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.885   3.506   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.361   2.042   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.330   0.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.806  -0.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.225  -1.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.251  -3.176   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.758  -3.497   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.779  -4.321   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.364  -5.786   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.564  -9.300   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.009 -10.546   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.851 -12.114   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.054 -10.868   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.586 -11.029   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.212 -12.435   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.744 -12.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.370 -14.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.649 -11.351   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.181 -11.512   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.023  -9.944   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.928  -8.698   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.491  -9.783   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.865  -8.376   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.225 -13.520   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.307 -13.681   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.130 -14.766   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.503 -16.173   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.409 -17.419   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.661 -14.605   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.882 -12.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.693 -15.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.598 -16.453   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.319 -13.800   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.851 -13.639   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.414 -12.555   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.044  -7.359   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.731  -1.392   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.207   0.073   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.713   0.393   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.189   1.858   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.176   1.217   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.652   2.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   47                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   16   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39                                                       
CONECT   47   14   10   48                                                  
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
beta-(3,4-Dihydroxyphenyl)ethyl 5-O-syringoyl-beta-D-apiofuranosyloxy-(1-2)-O-(alpha-L-rhamnopyranosyl-(1-3))-beta-D-glucopyranoside	MeSH
Newbouldioside b	MeSH
SS-(3,4-Dihydroxyphenyl)ethyl 5-O-syringoyl-beta-D-apiofuranosyloxy-(1-2)-O-(alpha-L-rhamnopyranosyl-(1-3))-beta-D-glucopyranoside	MeSH

Chemical Formula

C₃₄H₄₆O₂₀

Average Mass

774.7220 Da

Monoisotopic Mass

774.25824 Da

IUPAC Name

[(3S,4R,5S)-5-{[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C34H46O20/c1-14-22(38)25(41)26(42)31(51-14)53-27-24(40)21(11-35)52-32(48-7-6-15-4-5-17(36)18(37)8-15)28(27)54-33-29(43)34(45,13-50-33)12-49-30(44)16-9-19(46-2)23(39)20(10-16)47-3/h4-5,8-10,14,21-22,24-29,31-33,35-43,45H,6-7,11-13H2,1-3H3/t14-,21+,22-,24+,25+,26+,27-,28+,29-,31-,32+,33-,34+/m0/s1

InChI Key

CQFMTQVLSYLJHR-PAVXMKLNSA-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
Newbouldia laevis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.01	ALOGPS
logP	-1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.27 m³·mol⁻¹	ChemAxon
Polarizability	75.38 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

C00034943

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

102180527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0174470)

MOL for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0174470 ([(3s,4r,5s)-5-{[(2r,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)