NP-MRD: Showing NP-Card for 11-Oxomogroside IIE (NP0070701)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 16:09:35 UTC

Updated at

2022-04-28 16:09:35 UTC

NP-MRD ID

NP0070701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Oxomogroside IIE

Description

11-Oxomogroside IIE belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 11-Oxomogroside IIE is found in Siraitia grosvenori and Siraitia grosvenorii. 11-Oxomogroside IIE was first documented in 2006 (PMID: 17015982). Based on a literature review very few articles have been published on 11-Oxomogroside IIE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218092D          

 56 61  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9112   -2.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7284   -2.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0393   -1.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5330   -0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7157   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 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
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 19 39  1  6  0  0  0
 15 40  1  6  0  0  0
 14 41  1  1  0  0  0
  8 42  1  1  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  2 45  1  1  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  1  0  0  0
 48 55  1  6  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
   -2.8657   -0.4665   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7721   -0.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1747   -0.1364    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -0.6489   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878   -0.0051    0.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7933   -0.5962   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5837    0.3477   -0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9068    0.3168   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4987    1.5094   -0.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9072    1.5903   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4941    2.7795   -0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5757    1.5591   -2.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7789    2.5844   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    0.2344   -2.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7712   -0.8164   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6045    0.1225   -2.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8337    1.0249   -2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.3646    1.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2541    0.2597    2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -1.8653    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728    0.1272    2.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.2550    0.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8526   -0.5589    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -0.4997    2.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.3231    1.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6388    1.1317    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.1273    1.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5245   -0.6308    2.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.2681    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -0.0295    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.1623    0.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2470   -0.5020   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.4924   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    0.5836   -0.1821 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4343   -0.1080   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362    0.5735   -0.9569 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8374    0.2664   -2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514    0.9851   -2.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3074    0.2164   -4.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2642    0.0955   -4.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.2368   -1.9945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4646    2.5544   -2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8757    1.0269   -0.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0224    0.5269    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405    0.0923   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5862    0.1654    1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    0.3261    1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9873    1.5863    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827   -0.8357    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.2732    0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2891   -2.5555    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.4387   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -2.0831   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.8363   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.9761    0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4985   -2.4562    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.3402   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    0.0884   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.2597   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -1.8915    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.9612    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.2569    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -0.4453   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -1.7569    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935    1.0781    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    1.3459   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9462    2.3957   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4864    0.7223   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959    1.6080    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9392    3.5481   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5954    1.6760   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800    3.2535   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0199    0.2840   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2270   -1.6141   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2663   -0.8969   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    1.5551   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0523   -0.4707    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4461    1.1844    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2708    0.4212    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -2.4177    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9425   -2.2038    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -2.0335    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053   -0.5580    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    0.8169    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.2416    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -1.5723    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.3778    3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.3904    3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    1.5043    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.7172    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    1.4609    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -2.1726    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -1.3747    3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    0.2681    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.1712    3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    0.8160   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -1.5098   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.3919   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.2436   -2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    1.5063   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    1.6719   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    1.6653   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058    1.9389   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364   -0.8192   -3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2259    0.6176   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4294    0.4160   -5.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9136    0.6023   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409    3.1786   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6440    1.9986   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -0.0893    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   -0.9313   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267   -0.7190    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    2.0154    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    1.3669    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    2.4073    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -1.5004    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.4305    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.4807    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -3.0786   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -3.2507    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -2.3724    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    0.1956   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.4189   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -2.9178    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -2.6780    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.9780    0.2179 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  1
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 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
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 47  1  0
 47 48  1  1
 47 49  1  0
 31 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  1
 16  7  1  0
 55 22  1  0
 55 25  1  0
 50 27  1  0
 47 30  1  0
 45 36  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  6
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  1
  7 66  1  6
  9 67  1  1
 10 68  1  0
 10 69  1  0
 11 70  1  0
 12 71  1  1
 13 72  1  0
 14 73  1  6
 15 74  1  0
 16 75  1  1
 17 76  1  0
 19 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 22 84  1  1
 23 85  1  0
 23 86  1  0
 24 87  1  0
 24 88  1  0
 26 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  1
 28 93  1  0
 28 94  1  0
 29 95  1  0
 31 96  1  6
 32 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  1
 36102  1  6
 38103  1  6
 39104  1  0
 39105  1  0
 40106  1  0
 41107  1  6
 42108  1  0
 43109  1  1
 44110  1  0
 45111  1  1
 46112  1  0
 48113  1  0
 48114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
 54122  1  0
 54123  1  0
 56124  1  0
 56125  1  0
 56126  1  0
M  END


  Mrv1652304282218092D          

 56 61  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9112   -2.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7284   -2.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0393   -1.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5330   -0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7157   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 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
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 19 39  1  6  0  0  0
 15 40  1  6  0  0  0
 14 41  1  1  0  0  0
  8 42  1  1  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  2 45  1  1  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  1  0  0  0
 48 55  1  6  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O14/c1-20(9-13-29(39(4,5)52)56-37-35(51)33(49)31(47)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)27(45)17-41(21,40)7)11-14-28(38(22,2)3)55-36-34(50)32(48)30(46)24(18-43)53-36/h10,20-21,23-26,28-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1

> <INCHI_KEY>
TUFDSEMWRYIOBO-SBBXLVFCSA-N

> <FORMULA>
C42H70O14

> <MOLECULAR_WEIGHT>
799.008

> <EXACT_MASS>
798.476556934

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.52431927767795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.4009368823333324

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428769547748011

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908690315889192

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835546667

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
202.6787000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.963  -3.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.434  -4.496   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.960  -4.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.540  -2.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.595  -1.643   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.069  -1.853   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.175  -0.216   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.701  -0.005   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.066  -2.648   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.905  -5.501   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.854  -5.922   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.172  -0.268   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.025  -1.428   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.179   0.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   45                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   11   42                                             
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18   41                                             
CONECT   15   14    7   16   40                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35   22   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   19                                                            
CONECT   40   15                                                            
CONECT   41   14                                                            
CONECT   42    8                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    2   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₄

Average Mass

799.0080 Da

Monoisotopic Mass

798.47656 Da

IUPAC Name

(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C42H70O14/c1-20(9-13-29(39(4,5)52)56-37-35(51)33(49)31(47)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)27(45)17-41(21,40)7)11-14-28(38(22,2)3)55-36-34(50)32(48)30(46)24(18-43)53-36/h10,20-21,23-26,28-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1

InChI Key

TUFDSEMWRYIOBO-SBBXLVFCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Siraitia grosvenori	Plant	KNApSAcK
Siraitia grosvenorii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
14-alpha-methylsteroid
Oxosteroid
11-oxosteroid
Delta-5-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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	2.27	ALOGPS
logP	1.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.68 m³·mol⁻¹	ChemAxon
Polarizability	87.52 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

C00029382

Chemspider ID

78317652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101412310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li D, Ikeda T, Matsuoka N, Nohara T, Zhang H, Sakamoto T, Nonaka G: Cucurbitane glycosides from unripe fruits of Lo Han Kuo (Siraitia grosvenori). Chem Pharm Bull (Tokyo). 2006 Oct;54(10):1425-8. doi: 10.1248/cpb.54.1425. [PubMed:17015982 ]

Showing NP-Card for 11-Oxomogroside IIE (NP0070701)

MOL for NP0070701 (11-Oxomogroside IIE)

3D MOL for NP0070701 (11-Oxomogroside IIE)

3D SDF for NP0070701 (11-Oxomogroside IIE)

3D-SDF for NP0070701 (11-Oxomogroside IIE)

PDB for NP0070701 (11-Oxomogroside IIE)

3D PDB for NP0070701 (11-Oxomogroside IIE)

SMILES for NP0070701 (11-Oxomogroside IIE)

INCHI for NP0070701 (11-Oxomogroside IIE)

Structure for NP0070701 (11-Oxomogroside IIE)

3D Structure for NP0070701 (11-Oxomogroside IIE)