NP-MRD: Showing NP-Card for [(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid (NP0199574)

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Record Information

Version

1.0

Created at

2022-09-04 18:14:20 UTC

Updated at

2022-09-04 18:14:20 UTC

NP-MRD ID

NP0199574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. [(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid is found in Ilex rotunda. It was first documented in 2012 (PMID: 36070501). Based on a literature review a significant number of articles have been published on [(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonic acid (PMID: 36070500) (PMID: 36070964) (PMID: 36070963) (PMID: 36070962).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220142D          

 49 54  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  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
   -2.9980   -8.1099    0.0000 O   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  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
    7.7270   -3.8230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.4105    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
    6.8522   -5.5341    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
    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  1  0  0  0
 12 13  1  0  0  0  0
 11 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  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 24  1  1  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -3.4374    0.9195    5.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.3184    3.8698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8754   -1.0496    3.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -1.9871    3.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -1.4518    1.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6360   -1.3930    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.7880    1.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.9119   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149   -0.8790   -1.3524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3954   -1.5162   -2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -1.5007   -3.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7931   -1.2413   -4.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363   -0.0370   -4.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500   -0.6168   -3.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5859   -1.3098   -2.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    0.6578   -2.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2138    1.7727   -3.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.6008   -1.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9876    1.2949   -0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -2.4340    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -2.2385    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -0.8709    1.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3616   -0.6163    2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    0.1573    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    1.2587    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.6536   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    0.7632   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0758    1.0834   -0.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9587    1.2848   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    2.4224   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    2.8176   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    1.7711   -0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8950    2.0782   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120    2.4031   -1.0075 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.2896    1.2064   -1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4550    2.7143    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370    3.6916   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    0.3726   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -0.0619   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.5312    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    0.0696   -0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6854   -1.2753   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.6943   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -0.6667   -0.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4443   -0.9357   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.0808    1.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8269    0.3376    3.3829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211    1.7928    3.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.4769    4.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443    0.4437    5.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    2.0102    5.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    0.7087    5.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431    0.9727    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -1.0771    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -1.4406    4.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -2.8717    2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -2.4590    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835   -1.2690   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -2.5546   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -1.2602   -5.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646   -2.0617   -5.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    0.7033   -5.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959   -0.3280   -4.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785   -0.8174   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253    0.8360   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755    2.5402   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.8916   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600    1.7420   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -3.4464    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -2.5871    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -2.7240    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -2.9067    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.3394    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -0.6135    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -1.4150    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.9721    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    2.7170   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    1.6035   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.0531    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.6528   -2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    2.0785   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    0.3979   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    3.2385   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    2.2771    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    3.3702   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    3.6334    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    1.8464    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    3.3469   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -1.0463   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.1764   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    0.7078   -2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -0.5870    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -1.5331   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -0.0913    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.0732    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.3775   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -2.0617   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -2.1293    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6851    0.6333    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5 20  1  0
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 28 29  1  6
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  5  6  1  6
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 29 80  1  0
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 31 85  1  0
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 37 88  1  0
 39 89  1  0
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 41 95  1  1
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 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  6
 48104  1  0
 48105  1  0
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 49107  1  0
  9 58  1  1
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 13 62  1  0
 14 63  1  6
 15 64  1  0
 16 65  1  1
 17 66  1  0
 18 67  1  6
 19 68  1  0
M  END


  Mrv1652309042220142D          

 49 54  0  0  1  0            999 V2000
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    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
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   -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  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
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   -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
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    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  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
    7.7270   -3.8230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.4105    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
    6.8522   -5.5341    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
    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  1  0  0  0
 12 13  1  0  0  0  0
 11 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  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 24  1  1  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0199574

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O12S/c1-19-10-15-36(30(41)47-29-27(40)26(39)25(38)21(18-37)46-29)17-16-33(5)20(28(36)35(19,7)42)8-9-23-32(4)13-12-24(48-49(43,44)45)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-40,42H,9-18H2,1-7H3,(H,43,44,45)/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
ITJMEKGEPGCTFW-HPUCWRFUSA-N

> <FORMULA>
C36H58O12S

> <MOLECULAR_WEIGHT>
714.91

> <EXACT_MASS>
714.364898482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.23750114246567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.8907016534217385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.193767327966263

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2477510847461613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801758814

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
177.72610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+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  S   UNK     0      14.424  -7.136   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      15.194  -5.803   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.757  -7.906   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.090  -6.366   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.410  -6.320   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.157  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   46                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   44                                             
CONECT   23   22                                                            
CONECT   24   22   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29   30   41                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   32   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   28   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   27   22   45                                             
CONECT   45   44                                                            
CONECT   46   24    5   47                                                  
CONECT   47   46    2   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
[(3S,4AR,6ar,6BS,8as,11R,12R,12as,14ar,14BR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonate	Generator
[(3S,4AR,6ar,6BS,8as,11R,12R,12as,14ar,14BR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulphonate	Generator
[(3S,4AR,6ar,6BS,8as,11R,12R,12as,14ar,14BR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₈O₁₂S

Average Mass

714.9100 Da

Monoisotopic Mass

714.36490 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@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H58O12S/c1-19-10-15-36(30(41)47-29-27(40)26(39)25(38)21(18-37)46-29)17-16-33(5)20(28(36)35(19,7)42)8-9-23-32(4)13-12-24(48-49(43,44)45)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-40,42H,9-18H2,1-7H3,(H,43,44,45)/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1

InChI Key

ITJMEKGEPGCTFW-HPUCWRFUSA-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
Ilex rotunda	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
Sulfated steroid skeleton
Hexose monosaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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
logP	1.89	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.73 m³·mol⁻¹	ChemAxon
Polarizability	77.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

101638831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Thalidomide. 2012. [PubMed:36070501 ]
Authors unspecified: Lenalidomide. 2012. [PubMed:36070500 ]
Uehara M, Wada-Hiraike O, Koga K, Yamamoto N, Hirano M, Harada M, Hirota Y, Osuga Y: Prediction of the final menstrual period in women taking Dienogest using estradiol and follicle-stimulating hormone values: a case-control study. Endocr J. 2022 Sep 7. doi: 10.1507/endocrj.EJ22-0158. [PubMed:36070964 ]
Oginosawa Y: Validation of the Implantable Cardioverter-Defibrillators Indication Criteria for Nonischemic Cardiomyopathy- Why? When? How? Circ J. 2022 Sep 6. doi: 10.1253/circj.CJ-22-0478. [PubMed:36070963 ]
Kodera S, Morita H, Nishi H, Takeda N, Ando J, Komuro I: Cost-Effectiveness of Dapagliflozin for Chronic Kidney Disease in Japan. Circ J. 2022 Sep 6. doi: 10.1253/circj.CJ-22-0086. [PubMed:36070962 ]
LOTUS database [Link]

Showing NP-Card for [(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid (NP0199574)

MOL for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D MOL for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D SDF for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D-SDF for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

PDB for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D PDB for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

SMILES for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

INCHI for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

Structure for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D Structure for NP0199574 ([(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)