NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0304236)

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Record Information

Version

1.0

Created at

2022-09-10 19:11:10 UTC

Updated at

2022-09-10 19:11:10 UTC

NP-MRD ID

NP0304236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Sigmoside C 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. (2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Erythrina sigmoidea. It was first documented in 2022 (PMID: 36116040). Based on a literature review a significant number of articles have been published on Sigmoside C (PMID: 36116039) (PMID: 36116037) (PMID: 36116005) (PMID: 36115991).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221112D          

 44 49  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
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  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  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   -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  2  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  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
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    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
    1.5395   -5.9664    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
    0.3020   -5.2520    0.0000 C   0  0  2  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
   -0.9355   -5.9664    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
   -2.1730   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    2.3230    3.9653   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    2.5779   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    2.8487    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    1.9206    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.4546   -0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0236    0.1073    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.2051    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -0.5830    1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3014    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0555   -0.5585    1.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2779   -2.0103    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.1479    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -0.0955    2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264    0.0540    1.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6624   -1.0746    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.4787    0.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3669    2.0162    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964    0.0059   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   -1.3497   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    0.0975   -0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5723   -0.7495   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.9266   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -0.8061   -0.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4523   -2.1862   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1232   -0.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4901    1.5339   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.3236   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    0.2392   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -0.1376   -1.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1549   -1.6356   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.4101   -1.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0920    0.1505   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -0.6001   -0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0390   -1.8029   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -1.9281    1.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6282   -0.9542    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -1.0771    3.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2629    3.8826   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3632   -0.1600   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6357    0.1061   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3632    2.2251   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 44  1  0
 44 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
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 31 29  1  0
 29 30  1  1
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 27 25  1  0
 25 26  1  6
 25  6  1  0
  6  7  2  0
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  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
  6  5  1  0
  5  4  1  0
  4  2  1  0
 42 33  1  0
  5 29  1  0
 23 25  1  0
 23  9  1  0
 20 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 44103  1  0
 44104  1  0
 31 91  1  6
 33 92  1  6
 35 93  1  1
 36 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  1
 39 98  1  0
 40 99  1  6
 41100  1  0
 42101  1  1
 43102  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 28 86  1  0
 28 87  1  0
 27 84  1  0
 27 85  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  6
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  1
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
  5 53  1  1
  4 51  1  0
  4 52  1  0
M  END


  Mrv1652309102221112D          

 44 49  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
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  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  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   -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  2  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  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
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    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
    1.5395   -5.9664    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
    0.3020   -5.2520    0.0000 C   0  0  2  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
   -0.9355   -5.9664    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
   -2.1730   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(39)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(17-31)44-30-29(42)28(41)27(40)22(18-37)43-30/h8,21-30,37-42H,9-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34+,35+,36+/m0/s1

> <INCHI_KEY>
BDZLOOXOTLDZJX-JDHOOSEQSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.868

> <EXACT_MASS>
620.428818892

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.32967740847053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.1207229649999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180440571575229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208250732695692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
167.61080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.746 -11.137   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.056 -12.471   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.056 -15.138   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.366 -11.137   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.056  -9.804   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.516  -9.804   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   44                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   20                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   16   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    9   24   25                                             
CONECT   24   23                                                            
CONECT   25   23    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₈

Average Mass

620.8680 Da

Monoisotopic Mass

620.42882 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(4R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1

InChI Identifier

InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(39)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(17-31)44-30-29(42)28(41)27(40)22(18-37)43-30/h8,21-30,37-42H,9-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34+,35+,36+/m0/s1

InChI Key

BDZLOOXOTLDZJX-JDHOOSEQSA-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
Erythrina sigmoidea	LOTUS Database	35616633

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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organooxygen 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	3.12	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.61 m³·mol⁻¹	ChemAxon
Polarizability	71.33 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

102066411

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ranta-Aho J, Olive M, Vandroux M, Roticiani G, Dominguez C, Johari M, Torella A, Bohm J, Turon J, Nigro V, Hackman P, Laporte J, Udd B, Savarese M: Mutation update for the ACTN2 gene. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24470. [PubMed:36116040 ]
Treimer E, Kalayci T, Schumann S, Suer I, Greco S, Schanze D, Schmeisser MJ, Kuhl SJ, Zenker M: Functional characterization of a novel TP53RK mutation identified in a family with Galloway-Mowat syndrome. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24472. [PubMed:36116039 ]
Savage SA, Jones K, Teshome K, Lori A, McReynolds LJ, Niewisch MR: Next-generation sequencing errors due to genetic variation in WRAP53 encoding TCAB1 on chromosome 17. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24469. [PubMed:36116037 ]
Alsheikh S, Alghamdi R, Alqatari A, Alfareed A, AlSaleh M: Combined Factor V and VIII Deficiency with LMAN1 Mutation: A Report of 3 Saudi Siblings. Am J Case Rep. 2022 Sep 18;23:e937312. doi: 10.12659/AJCR.937312. [PubMed:36116005 ]
Salman M, Verma A, Chaurasia S, Prasad D, Kannabiran C, Singh V, Ramappa M: Identification and in silico analysis of a spectrum of SLC4A11 variations in Indian familial and sporadic cases of congenital hereditary endothelial dystrophy. Orphanet J Rare Dis. 2022 Sep 17;17(1):361. doi: 10.1186/s13023-022-02521-4. [PubMed:36115991 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0304236)

MOL for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0304236 ((2r,3r,4s,5s,6r)-2-{[(4r,4ar,6as,6br,8ar,9s,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)