NP-MRD: Showing NP-Card for 16,25-Diacetate cyclosiversioside F (NP0137847)

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Record Information

Version

2.0

Created at

2022-05-31 16:36:11 UTC

Updated at

2022-05-31 16:36:11 UTC

NP-MRD ID

NP0137847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16,25-Diacetate cyclosiversioside F

Description

2-[(2S,5R)-5-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl acetate 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. Based on a literature review very few articles have been published on 2-[(2S,5R)-5-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218362D          

 77 84  0  0  1  0            999 V2000
    6.3333    1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9320   -1.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -1.5035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6199   -2.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5274   -3.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -2.4247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1835   -2.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -3.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.7940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2759   -1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9956    1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6032    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    3.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    4.1514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1502    4.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    3.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    5.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    5.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    4.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    5.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0850    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5105    4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1665    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2589    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
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 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
  6 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  6  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 39 45  1  1  0  0  0
 43 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 30 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  1  0  0  0
 58 57  1  6  0  0  0
 58 59  1  1  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  6  0  0  0
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 62 65  1  0  0  0  0
 65 66  1  1  0  0  0
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 58 68  1  0  0  0  0
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 55 71  1  0  0  0  0
 28 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
  2 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
M  END

     RDKit          3D

133140  0  0  0  0  0  0  0  0999 V2000
    5.5677    2.9204   -4.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    2.9725   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    3.9479   -2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    1.9695   -2.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    1.9366   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2423    2.0655   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0480   -0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1532    1.6541    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.5968   -0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5123    1.4751    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.1531   -0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8009    2.1135    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    3.0505   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5392    4.2040   -0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    5.0081    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1539    4.2345    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    3.7015    2.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    5.6325    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0609    6.9293   -0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549    4.7913   -0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4166    4.9547   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    3.3208   -0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2116    2.8102   -2.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.1711    0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5828   -0.7818   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.8765   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.0970    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7828   -2.8264   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -3.1553    0.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0893   -3.8931   -0.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4735   -4.7741   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1874   -2.7072   -0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9146   -1.9172    0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.0091    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -2.2218    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -1.1653    0.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353   -1.6952   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.8014   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3030   -1.3766    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.1489    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -0.0631   -0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5031   -0.5727   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    0.7109   -0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3337    0.0028   -1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6352   -0.5630   -2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3851   -3.2048    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8782   -1.0313    2.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -1.3562    3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.4706    4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -2.4791    3.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -1.0410   -0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.9870   -5.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    3.7531   -5.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735    2.9791   -4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    2.8613   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    3.0553   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    1.8185   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    2.5388    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    2.0700    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    0.8903    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305312218362D          

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 58 68  1  0  0  0  0
 68 69  1  6  0  0  0
 68 70  1  6  0  0  0
 55 71  1  0  0  0  0
 28 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
  2 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@@]2(C)[C@]3([H])C[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]4([H])[C@]5(C[C@@]35CC[C@]2(C)[C@@]1([H])[C@@]1(C)CC[C@]([H])(O1)C(C)(C)OC(C)=O)CC[C@]([H])(O[C@]1([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C4(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O16/c1-21(47)56-25-17-42(8)27-16-24(57-38-34(54)32(52)31(51)26(18-46)58-38)35-39(3,4)28(59-37-33(53)30(50)23(49)19-55-37)11-13-45(35)20-44(27,45)15-14-41(42,7)36(25)43(9)12-10-29(61-43)40(5,6)60-22(2)48/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38-,41-,42+,43-,44+,45-/m1/s1

> <INCHI_KEY>
CMBYUZZZSKJOOZ-DZNQNAENSA-N

> <FORMULA>
C45H72O16

> <MOLECULAR_WEIGHT>
869.055

> <EXACT_MASS>
868.482036238

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.06873220808184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,5R)-5-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl acetate

> <JCHEM_LOGP>
0.5707077903333346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459628417171487

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927016447216232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427988813

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
212.88310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5R)-5-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      11.822   3.688   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       7.215   3.893   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       3.137   0.454   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.122  -1.900   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       3.606  -2.171   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       6.638  -1.629   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.631  -2.807   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       8.624  -3.984   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.147  -2.536   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.140  -3.713   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.108  -4.255   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.585  -5.703   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0       8.101  -5.432   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.592  -4.526   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       4.076  -4.797   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0       5.069  -5.974   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.599  -3.349   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.115  -3.078   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0       3.083  -3.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       9.325   2.898   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.326   4.263   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.908   6.143   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.277   7.638   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.813   7.749   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      13.347   7.619   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0      12.393   6.323   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.625   9.057   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.438  10.365   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.318   9.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.933   8.244   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.291   8.971   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.599   8.158   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.341  10.510   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       0.628   1.361   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       0.159   3.986   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      -2.820   7.518   0.000  0.00  0.00           H+0
HETATM   64  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      -0.311   6.612   0.000  0.00  0.00           H+0
HETATM   67  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0      -2.350   4.893   0.000  0.00  0.00           H+0
HETATM   70  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.002   0.598   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.362   0.107   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.418   0.596   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.866   0.073   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      11.241  -0.397   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37   74                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   35                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   32                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   28                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   25                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   19                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   12   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    9   29   30   71                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   53                                             
CONECT   31   30   32                                                       
CONECT   32   31    6   30   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    4   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    2   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   45                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43   39                                                       
CONECT   46   43   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   30   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   71                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60   68                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   58   69   70                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   55   28   72   73                                             
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74    2   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

View in JSmol

Synonyms

Value	Source
2-[(2S,5R)-5-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-(Acetyloxy)-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl acetic acid	Generator

Chemical Formula

C₄₅H₇₂O₁₆

Average Mass

869.0550 Da

Monoisotopic Mass

868.48204 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

452919-90-3

SMILES

[H][C@@]1(C[C@@]2(C)[C@]3([H])C[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]4([H])[C@]5(C[C@@]35CC[C@]2(C)[C@@]1([H])[C@@]1(C)CC[C@]([H])(O1)C(C)(C)OC(C)=O)CC[C@]([H])(O[C@]1([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C4(C)C)OC(C)=O

InChI Identifier

InChI=1S/C45H72O16/c1-21(47)56-25-17-42(8)27-16-24(57-38-34(54)32(52)31(51)26(18-46)58-38)35-39(3,4)28(59-37-33(53)30(50)23(49)19-55-37)11-13-45(35)20-44(27,45)15-14-41(42,7)36(25)43(9)12-10-29(61-43)40(5,6)60-22(2)48/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38-,41-,42+,43-,44+,45-/m1/s1

InChI Key

CMBYUZZZSKJOOZ-DZNQNAENSA-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

Not Available

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
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Steroid ester
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114935448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162639156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 16,25-Diacetate cyclosiversioside F (NP0137847)

MOL for NP0137847 (16,25-Diacetate cyclosiversioside F)

3D MOL for NP0137847 (16,25-Diacetate cyclosiversioside F)

3D SDF for NP0137847 (16,25-Diacetate cyclosiversioside F)

3D-SDF for NP0137847 (16,25-Diacetate cyclosiversioside F)

PDB for NP0137847 (16,25-Diacetate cyclosiversioside F)

3D PDB for NP0137847 (16,25-Diacetate cyclosiversioside F)

SMILES for NP0137847 (16,25-Diacetate cyclosiversioside F)

INCHI for NP0137847 (16,25-Diacetate cyclosiversioside F)

Structure for NP0137847 (16,25-Diacetate cyclosiversioside F)

3D Structure for NP0137847 (16,25-Diacetate cyclosiversioside F)