NP-MRD: Showing NP-Card for (+)-Polygalasaponin XLVII (NP0073682)

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Record Information

Version

2.0

Created at

2022-04-28 18:54:29 UTC

Updated at

2022-04-28 18:54:29 UTC

NP-MRD ID

NP0073682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Polygalasaponin XLVII

Description

(2R,4aS,6aR,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (+)-Polygalasaponin XLVII is found in Polygala japonica. Based on a literature review very few articles have been published on (2R,4aS,6aR,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220542D          

 58 64  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    1.6140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7969    2.4385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0685    2.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    3.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3113    4.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2825    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9821    5.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7106    4.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7394    4.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    5.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    6.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    6.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    5.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    3.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    2.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2250    2.4884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2538    1.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5542    1.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    3.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  1  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 41 46  1  1  0  0  0
 40 47  1  6  0  0  0
 16 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 11 51  1  1  0  0  0
 51 52  1  0  0  0  0
  8 53  1  6  0  0  0
  5 54  1  6  0  0  0
  3 55  1  6  0  0  0
  3 56  1  1  0  0  0
 56 57  1  0  0  0  0
  2 58  1  6  0  0  0
M  END

     RDKit          3D

126132  0  0  0  0  0  0  0  0999 V2000
    1.3574   -1.6585    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -0.1703    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3626    0.2856    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.1580    1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -0.0630    1.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9799   -1.3584    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -2.1288    1.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5215   -3.6153    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.9641   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -1.7531    2.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544   -2.6656    3.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -0.3822    3.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3532    0.1567    4.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    0.4040    1.8561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9470    0.3473    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    1.5255    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3146    1.9911   -0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903    1.3750   -1.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6146   -0.0568   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377   -0.5963   -2.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    1.5722   -1.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7680    2.8931   -1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    1.1614   -0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8875   -0.2291    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    1.6787    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3022    3.0497    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5427    1.4834   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    0.9304   -0.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0232    2.0960    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0938   -0.1119   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.0180    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.1194    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -0.2299    0.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3550   -0.7549    0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5546   -2.0528   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -0.9028    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -1.1651    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410   -0.2243    1.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3719   -0.8806    0.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2990   -0.4776   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4631   -1.9072    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.1900    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -2.1168   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7159   -0.0672    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    0.5229    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -1.9319    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -3.8998    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -4.1734    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3891   -1.8059    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -2.6357    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -0.5674    3.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    0.2733    4.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5730    3.2412   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196    1.5786    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -0.5847    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5443   -2.4457   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7486    2.2968   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.9330   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    2.4943   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6254   -2.3657   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -2.8690   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829    0.0561    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -1.7096    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4149    0.6249    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6914   -1.4579   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0254    2.1242   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8888    1.3696   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8540   -0.9351   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57124  1  6
 58125  1  0
 58126  1  0
 32 89  1  0
M  END


  Mrv1652304282220542D          

 58 64  0  0  1  0            999 V2000
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    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 11 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  1  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 26 43  1  0  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 41 46  1  1  0  0  0
 40 47  1  6  0  0  0
 16 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 11 51  1  1  0  0  0
 51 52  1  0  0  0  0
  8 53  1  6  0  0  0
  5 54  1  6  0  0  0
  3 55  1  6  0  0  0
  3 56  1  1  0  0  0
 56 57  1  0  0  0  0
  2 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O16/c1-37(20-55-35-33(31(51)29(49)24(17-44)57-35)58-34-32(52)30(50)28(48)23(16-43)56-34)11-12-41(36(53)54)13-14-42(19-46)21(22(41)15-37)5-6-26-38(2)9-8-27(47)39(3,18-45)25(38)7-10-40(26,42)4/h5,22-35,43-52H,6-20H2,1-4H3,(H,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,37+,38-,39-,40+,41-,42-/m0/s1

> <INCHI_KEY>
RIVOOHXKHNGREM-VZZHYRECSA-N

> <FORMULA>
C42H68O16

> <MOLECULAR_WEIGHT>
828.99

> <EXACT_MASS>
828.45073611

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.1213751655148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aR,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.7891513279999991

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.08985358595558

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2902080105372855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873414

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
203.77520000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aR,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.102   2.197   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.408   3.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.354   4.552   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.995   5.275   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.941   6.814   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.581   7.537   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.527   9.076   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.833   9.892   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.193   9.169   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.247   7.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.499   9.985   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.445  11.524   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.780  11.431   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.832   9.799   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.725   6.721   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.660   5.368   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.020   4.645   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.074   3.106   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.768   2.290   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.434   2.383   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.487   0.844   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.326   5.461   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.607   6.907   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.757  -2.826   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   58                                                  
CONECT    3    2    4   55   56                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   54                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   53                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   51                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   48                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   27   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   26                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   16   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   11   52                                                       
CONECT   52   51                                                            
CONECT   53    8                                                            
CONECT   54    5                                                            
CONECT   55    3                                                            
CONECT   56    3   57                                                       
CONECT   57   56                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2R,4AS,6ar,6BR,8ar,9R,10S,12ar,12BR,14BS)-2-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₂H₆₈O₁₆

Average Mass

828.9900 Da

Monoisotopic Mass

828.45074 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C42H68O16/c1-37(20-55-35-33(31(51)29(49)24(17-44)57-35)58-34-32(52)30(50)28(48)23(16-43)56-34)11-12-41(36(53)54)13-14-42(19-46)21(22(41)15-37)5-6-26-38(2)9-8-27(47)39(3,18-45)25(38)7-10-40(26,42)4/h5,22-35,43-52H,6-20H2,1-4H3,(H,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,37+,38-,39-,40+,41-,42-/m0/s1

InChI Key

RIVOOHXKHNGREM-VZZHYRECSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Polyol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.4	ALOGPS
logP	-0.79	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.78 m³·mol⁻¹	ChemAxon
Polarizability	89.12 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162995547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Polygalasaponin XLVII (NP0073682)

MOL for NP0073682 ((+)-Polygalasaponin XLVII)

3D MOL for NP0073682 ((+)-Polygalasaponin XLVII)

3D SDF for NP0073682 ((+)-Polygalasaponin XLVII)

3D-SDF for NP0073682 ((+)-Polygalasaponin XLVII)

PDB for NP0073682 ((+)-Polygalasaponin XLVII)

3D PDB for NP0073682 ((+)-Polygalasaponin XLVII)

SMILES for NP0073682 ((+)-Polygalasaponin XLVII)

INCHI for NP0073682 ((+)-Polygalasaponin XLVII)

Structure for NP0073682 ((+)-Polygalasaponin XLVII)

3D Structure for NP0073682 ((+)-Polygalasaponin XLVII)