NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0148044)

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Record Information

Version

2.0

Created at

2022-09-02 03:45:00 UTC

Updated at

2022-09-02 03:45:00 UTC

NP-MRD ID

NP0148044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,12bS,14bS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Centipeda minima. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,12bS,14bS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205452D          

 46 51  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  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  2  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
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    4.8395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  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  2  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
    6.0770   -5.2520    0.0000 C   0  0  1  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
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    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  2  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  1  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  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 22  1  1  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -3.4141    0.8866    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    0.6768    2.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3223   -0.7885    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -1.2317    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.0508   -0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6999    0.5818   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.7837   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1657    0.1253    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4011    0.6247    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5370    2.8572    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9913   -0.8340    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5854   -2.1513   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823    0.2875    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4214   -1.0807   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274    1.3632   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -1.4012   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.2037   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3254   -2.2365   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1447    3.5728    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    3.2292    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    2.9770    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    2.3834    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 30 80  1  1
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 27 77  1  0
 43 98  1  6
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
  9 55  1  6
 11 56  1  0
 11 57  1  0
 12 58  1  6
 13 59  1  0
 14 60  1  1
 15 61  1  0
 16 62  1  6
 17 63  1  0
M  END


  Mrv1652309022205452D          

 46 51  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  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  2  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
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    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  2  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  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    4.8395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  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  2  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
    6.0770   -5.2520    0.0000 C   0  0  1  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  2  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  1  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  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 22  1  1  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0148044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@]43C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O11/c1-17-9-12-35(29(43)46-28-23(39)22(38)19(37)15-45-28)14-13-31(3)18(25(35)34(17,6)44)7-8-21-32(31,4)11-10-20-30(2,16-36)26(41)24(40)27(42)33(20,21)5/h7,17,19-28,36-42,44H,8-16H2,1-6H3/t17-,19-,20+,21+,22+,23-,24+,25-,26+,27-,28+,30+,31-,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
RYBMKXMPPRZWKJ-UAVUKCRASA-N

> <FORMULA>
C35H56O11

> <MOLECULAR_WEIGHT>
652.822

> <EXACT_MASS>
652.382262623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.36943327048444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,12bS,14bS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
0.432147852666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.884196723129502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.154014353542255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787602198055474

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
166.11550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,12bS,14bS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   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      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.034  -5.803   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.410  -6.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.157  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18   43                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   41                                             
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   26   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   25   20   42                                             
CONECT   42   41                                                            
CONECT   43   22    5   44                                                  
CONECT   44   43    2   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-yl (1R,2R,4as,6as,6BR,8ar,9R,10R,11R,12S,12ar,12BS,14BS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₅H₅₆O₁₁

Average Mass

652.8220 Da

Monoisotopic Mass

652.38226 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@]43C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H56O11/c1-17-9-12-35(29(43)46-28-23(39)22(38)19(37)15-45-28)14-13-31(3)18(25(35)34(17,6)44)7-8-21-32(31,4)11-10-20-30(2,16-36)26(41)24(40)27(42)33(20,21)5/h7,17,19-28,36-42,44H,8-16H2,1-6H3/t17-,19-,20+,21+,22+,23-,24+,25-,26+,27-,28+,30+,31-,32-,33+,34-,35+/m1/s1

InChI Key

RYBMKXMPPRZWKJ-UAVUKCRASA-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
Centipeda minima	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
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Steroid
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	1.76	ALOGPS
logP	0.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	166.12 m³·mol⁻¹	ChemAxon
Polarizability	71.37 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	No	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

162843379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0148044)

MOL for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0148044 ((2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl (1r,2r,4as,6as,6br,8ar,9r,10r,11r,12s,12ar,12bs,14bs)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)