NP-MRD: Showing NP-Card for (1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione (NP0322431)

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Record Information

Version

2.0

Created at

2022-09-12 01:11:33 UTC

Updated at

2022-09-12 01:11:33 UTC

NP-MRD ID

NP0322431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione

Description

Arillatose A belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione is found in Polygala arillata. Based on a literature review very few articles have been published on Arillatose A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203112D          

 53 58  0  0  1  0            999 V2000
    0.9908   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -6.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -3.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7926   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -5.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9956   -0.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7975    0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4604    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6585   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3595   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -3.8720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9632   -4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -3.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3503   -4.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5484   -4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7374   -3.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3411   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -6.9610    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  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
 39 41  1  0  0  0  0
 41 19  1  6  0  0  0
  6 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  6  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    6.1339    0.9430    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    2.2804    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    2.4102    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    1.2430    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    1.4135   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.2426   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8522   -0.9250   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -2.0297   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -3.0885   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -3.1398   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -4.1921   -1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -5.4026   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -2.0236   -2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -2.0033   -3.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.9200   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    0.1265   -3.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    1.1206   -2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.1288    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.1408    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.3478    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.4604    2.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.4155    1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.3636    1.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9061   -3.0790    2.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0796   -4.4244    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5100   -1.2258    4.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6408    0.3937    0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5887   -0.6932   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.0632   -0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9562    3.0329   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3884    2.5511   -0.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2115    3.2233    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    1.0663   -0.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3191    2.6723   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    3.8353   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9585    3.6553    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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 29 30  1  0
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 30 33  1  0
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 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
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 42 44  1  0
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 44 46  1  0
 46 47  1  0
 52  3  1  0
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 30 23  1  0
 46 34  1  0
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  9  8  1  0
  1 54  1  0
  1 55  1  0
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  4 57  1  0
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 51 91  1  0
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 53 93  1  0
  6 58  1  6
 41 82  1  1
 18 67  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 14 63  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
  9 59  1  0
 23 68  1  6
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 26 71  1  1
 27 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
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 34 78  1  1
 36 79  1  6
 37 80  1  0
 37 81  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
M  END


  Mrv1652309122203112D          

 53 58  0  0  1  0            999 V2000
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    0.7926   -6.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1890   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -3.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7926   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -5.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9956   -0.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7975    0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4604    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6585   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3595   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -3.8720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9632   -4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -3.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3503   -4.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5484   -4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7374   -3.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3411   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -6.9610    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  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
 39 41  1  0  0  0  0
 41 19  1  6  0  0  0
  6 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  6  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@H]1[C@@H]2C(=CC3=C1C(OC)=C(O)C(OC)=C3)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](COC2=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3/t18-,19-,20+,22+,24-,26-,27+,28-,30+,33-,34+/m1/s1

> <INCHI_KEY>
OCVFJQNGAYADOC-RFMXYTLQSA-N

> <FORMULA>
C34H40O19

> <MOLECULAR_WEIGHT>
752.675

> <EXACT_MASS>
752.216379068

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.46649181542219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0^{3,7}.0^{10,19}.0^{12,17}]heptacosa-10,12(17),13,15-tetraene-9,20-dione

> <JCHEM_LOGP>
-0.9794752686666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.562472180940418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948512174211144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532570328396

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
173.14380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0^{3,7}.0^{10,19}.0^{12,17}]heptacosa-10,12(17),13,15-tetraene-9,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.849 -13.635   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.480 -12.140   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.589 -11.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.219  -9.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.329  -8.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.959  -7.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.480  -6.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.110  -5.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.370  -4.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.480  -5.733   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.959  -5.306   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.329  -3.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.110  -7.228   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.219  -8.296   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.370  -7.655   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.740  -9.150   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.370 -10.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.219  -4.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.699  -4.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.861  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.270  -3.854   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.972  -1.695   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.466  -1.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.458  -0.148   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.089   1.347   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.885  -0.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.193   0.087   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.142   1.626   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.779  -2.045   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.280  -2.633   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.918  -2.600   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.643  -1.395   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.878  -3.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.247  -4.665   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.138  -5.733   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.508  -7.228   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.398  -8.296   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.918  -7.868   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.548  -6.374   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.658  -5.306   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.069  -5.946   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.987  -7.655   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.357  -9.150   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.097  -6.587   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.576  -7.014   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.727  -5.092   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.837  -4.024   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.809  -8.936   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.179 -10.431   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.658 -10.858   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.028 -12.353   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.069 -11.499   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.439 -12.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   23   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   19    6                                                  
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   34   47                                                  
CONECT   47   46                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₉

Average Mass

752.6750 Da

Monoisotopic Mass

752.21638 Da

IUPAC Name

(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0^{3,7}.0^{10,19}.0^{12,17}]heptacosa-10,12(17),13,15-tetraene-9,20-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@@H]1[C@@H]2C(=CC3=C1C(OC)=C(O)C(OC)=C3)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](COC2=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3/t18-,19-,20+,22+,24-,26-,27+,28-,30+,33-,34+/m1/s1

InChI Key

OCVFJQNGAYADOC-RFMXYTLQSA-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
Polygala arillata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Lignan lactone
1-aryltetralin lignan
Saccharolipid
Macrolide
C-glycosyl compound
Disaccharide
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Naphthalene
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Alkyl aryl ether
Phenol
Ketal
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.98	ChemAxon
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.14 m³·mol⁻¹	ChemAxon
Polarizability	71.47 Å³	ChemAxon
Number of Rings	6	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

10242677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21606606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione (NP0322431)

MOL for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D MOL for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D SDF for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D-SDF for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

PDB for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D PDB for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

SMILES for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

INCHI for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

Structure for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)

3D Structure for NP0322431 ((1r,3s,5r,6r,7s,18s,19r,23r,24s,25s,26r)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.0³,⁷.0¹⁰,¹⁹.0¹²,¹⁷]heptacosa-10,12(17),13,15-tetraene-9,20-dione)