NP-MRD: Showing NP-Card for 10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid (NP0253919)

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Record Information

Version

2.0

Created at

2022-09-07 17:56:04 UTC

Updated at

2022-09-07 17:56:04 UTC

NP-MRD ID

NP0253919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Description

10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid is found in Phytolacca acinosa. Based on a literature review very few articles have been published on 10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219562D          

 57 63  0  0  1  0            999 V2000
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 30 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  1  0  0  0
 25 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  0  0  0  0
 20 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 19 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
 16 56  1  0  0  0  0
  8 56  1  0  0  0  0
 56 57  1  0  0  0  0
  2 57  1  0  0  0  0
M  END

     RDKit          3D

121127  0  0  0  0  0  0  0  0999 V2000
   -0.6720    0.7810    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -0.4708   -0.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7264   -0.4656   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -0.5930   -2.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3606    0.6533   -2.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.1625   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1283   -0.2114   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.2922   -0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1364   -0.5255    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -0.8818    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.4237    0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3058    0.1556   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    0.2158    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2307    1.2888   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2499    1.7249    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2007    2.5595   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173    3.6492   -0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949    0.5935    1.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7155    0.4499    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8049   -0.7237    0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6218   -0.7215   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652   -1.0090    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9525   -2.0725    0.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    1.4529    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7350    2.1283    1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.9155   -0.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5862    0.6472   -2.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.0888   -0.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7577   -3.4901   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -2.2194    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -3.0640    2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -1.7156    0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2979   -1.6650    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -0.9457    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -1.0147    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8249   -2.4493    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.3676   -0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4252   -0.7146   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.0577   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.1436   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6394    0.9085   -0.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8418    0.1146   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0375    0.9441   -0.6855 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2952    0.5152    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2430    0.6814   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1945    1.5893   -2.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4960   -0.6150   -2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7809    2.4016   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8136    2.6692    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    2.1116    0.4074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7072    3.1426   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2662    3.4878   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5250    0.9745    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7304   -1.1073    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.5505    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    1.3746   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    1.4924    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.5327   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.2324   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.2037   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.0731   -3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -1.7812   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -1.1585   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -1.5270    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -1.4117   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    0.6522    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    0.4688    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751    2.3873    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    1.9846   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0220    2.9864    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1176    4.2583   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1024    0.8063    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781    0.9164    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416   -1.5138    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468   -1.6213   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -1.2857   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7747    2.2431   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    1.6058    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    1.7672   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.3927   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -3.3610   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -4.1593   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0253919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O16/c1-36(34(50)51)10-12-41(35(52)53)13-11-39(4)19(20(41)14-36)6-7-25-37(2)15-21(44)31(38(3,18-43)24(37)8-9-40(25,39)5)57-32-29(48)27(46)23(17-54-32)56-33-30(49)28(47)26(45)22(16-42)55-33/h6,20-33,42-49H,7-18H2,1-5H3,(H,50,51)(H,52,53)/t20?,21?,22-,23-,24?,25?,26-,27+,28+,29-,30-,31?,32+,33+,36?,37?,38?,39?,40?,41?/m1/s1

> <INCHI_KEY>
IZWDXDONQAMEHX-TVERUFFESA-N

> <FORMULA>
C41H64O16

> <MOLECULAR_WEIGHT>
812.947

> <EXACT_MASS>
812.419435981

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.01442696253999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid

> <JCHEM_LOGP>
0.519514919333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.786549768787721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.116170072363876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.168695791122653

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
197.34200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.063  -7.600   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.151  -5.093   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.274  -3.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.044  -4.469   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.584  -4.469   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.354  -5.803   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.584  -7.136   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.354  -3.135   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.894  -3.135   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.584  -1.802   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.354  -0.468   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.044  -1.802   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.274  -0.468   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   57                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12   56                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   54                                             
CONECT   15   14                                                            
CONECT   16   14   17   56                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   54                                                  
CONECT   20   19   21   22   51                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   47                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   27   46                                                  
CONECT   46   45                                                            
CONECT   47   25   48   49   51                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   47   20   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   19   14   55                                             
CONECT   55   54                                                            
CONECT   56   16    8   57                                                  
CONECT   57   56    2                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate	Generator

Chemical Formula

C₄₁H₆₄O₁₆

Average Mass

812.9470 Da

Monoisotopic Mass

812.41944 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C41H64O16/c1-36(34(50)51)10-12-41(35(52)53)13-11-39(4)19(20(41)14-36)6-7-25-37(2)15-21(44)31(38(3,18-43)24(37)8-9-40(25,39)5)57-32-29(48)27(46)23(17-54-32)56-33-30(49)28(47)26(45)22(16-42)55-33/h6,20-33,42-49H,7-18H2,1-5H3,(H,50,51)(H,52,53)/t20?,21?,22-,23-,24?,25?,26-,27+,28+,29-,30-,31?,32+,33+,36?,37?,38?,39?,40?,41?/m1/s1

InChI Key

IZWDXDONQAMEHX-TVERUFFESA-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
Phytolacca acinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
12-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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

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

10142305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11968458

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid (NP0253919)

MOL for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

3D MOL for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

3D SDF for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

3D-SDF for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

PDB for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

3D PDB for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

SMILES for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

INCHI for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

Structure for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)

3D Structure for NP0253919 (10-{[(2s,3r,4r,5r)-3,4-dihydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid)