NP-MRD: Showing NP-Card for crotonionoside A (NP0040167)

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Record Information

Version

2.0

Created at

2021-06-20 22:24:24 UTC

Updated at

2021-06-30 00:13:56 UTC

NP-MRD ID

NP0040167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crotonionoside A

Provided By

JEOL Database JEOL Logo

Description

Crotonionoside A belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. crotonionoside A is found in Croton cascarilloides Rauschel. crotonionoside A was first documented in 2011 (Kawakami, S., et al.). Based on a literature review very few articles have been published on Crotonionoside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100243D          

 82 84  0  0  0  0            999 V2000
    3.0497    2.5184   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.7297   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.8081   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5518   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.6314    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    2.2606    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.6534    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1462    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.2629    4.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4842    4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.4141    6.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4417   -1.8471    5.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3091   -2.0675    4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.3365    3.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7737   -3.5117    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -2.5736    1.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6192   -2.4985    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3513   -1.5736   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6160   -1.5368   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.0001   -1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2965   -3.3095   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -1.0361   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7540   -0.3890   -4.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767   -0.4901   -5.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1656   -5.7569    4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8871    3.3369   -3.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.5424   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2185    2.2513    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6399   -2.3980   -4.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.6271   -5.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.2349   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.2203   -6.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4975   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.2160   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.8698   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1517   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -3.7592   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -0.1850    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -0.8497    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.1082   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -3.0658    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -4.0615    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -4.4320    4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -5.7534    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6465   -3.5215    8.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
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 30 16  1  0  0  0  0
  4  3  2  0  0  0  0
 39 40  1  0  0  0  0
  3 39  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 38 37  1  0  0  0  0
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 16 17  1  0  0  0  0
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  6  7  2  0  0  0  0
 27 28  1  6  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  6  0  0  0
 37  5  2  0  0  0  0
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  8 10  1  0  0  0  0
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  8  9  2  0  0  0  0
 23 24  1  0  0  0  0
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  3  2  1  0  0  0  0
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  4 44  1  0  0  0  0
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 40 82  1  0  0  0  0
  1 41  1  0  0  0  0
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M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    3.0497    2.5184   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.7297   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.8081   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5518   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.6314    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    2.2606    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.6534    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1462    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.2629    4.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4842    4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.4141    6.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.8471    5.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0315   -3.3365    3.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7737   -3.5117    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0484   -0.6271   -5.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3974   -1.4975   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.2160   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.8698   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1517   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8440   -0.1850    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -0.8497    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.1082   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -3.0658    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -4.0615    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -4.4320    4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -5.7534    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -4.5121    5.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -6.1035    6.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -2.7536    6.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -3.5215    8.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    3.1427    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    3.5738   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    3.1274   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 31  1  0
 31 33  1  0
 33 35  1  0
 35 12  1  0
 12 13  1  0
 13 14  1  0
 35 36  1  0
 33 34  1  0
 31 32  1  0
 11 10  1  0
 30 16  1  0
  4  3  2  0
 39 40  1  0
  3 39  1  0
  2  1  1  0
  5  6  1  0
 38 37  1  0
 30 27  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 20 27  1  0
  6  7  2  0
 27 28  1  6
 18 19  1  0
 16 15  1  0
  7  8  1  0
 20 21  1  6
 37  5  2  0
 27 29  1  0
  8 10  1  0
 20 22  1  0
 39 38  2  0
 22 23  2  0
  8  9  2  0
 23 24  1  0
  5  4  1  0
 24 25  1  0
  3  2  1  0
 24 26  1  0
 12 11  1  0
 14 15  1  0
 38 81  1  0
 37 80  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
 40 82  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 14 50  1  6
 35 78  1  1
 36 79  1  0
 33 76  1  6
 34 77  1  0
 31 74  1  1
 32 75  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 30 72  1  0
 30 73  1  0
 16 51  1  1
 17 52  1  0
 17 53  1  0
 18 54  1  1
 28 66  1  0
 28 67  1  0
 28 68  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  6
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
M  END


  Mrv1652306212100243D          

 82 84  0  0  0  0            999 V2000
    3.0497    2.5184   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.7297   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.8081   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5518   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.6314    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    2.2606    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.6534    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1462    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.2629    4.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4842    4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.4141    6.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4417   -1.8471    5.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3091   -2.0675    4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.3365    3.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7737   -3.5117    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -2.5736    1.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6192   -2.4985    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3513   -1.5736   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6160   -1.5368   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.0001   -1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2965   -3.3095   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -1.0361   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.3493   -3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.3890   -4.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767   -0.4901   -5.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    0.9525   -4.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.1137   -0.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3970   -2.7604   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.7364    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -3.0238    0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4688   -4.4587    4.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1656   -5.7569    4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -4.2946    6.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2385   -5.2503    6.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -2.8825    6.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8439   -2.7306    7.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    3.0343    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    3.2859   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    3.1499   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    3.3369   -3.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.5424   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.5352   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    3.3157   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.2513    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    2.4216    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.4266    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -0.1820    6.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.2811    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -1.9251    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -3.4299    3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.5823    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -3.5085    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.1460    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.5567   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.1595   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.5316   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.8741   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -3.2183   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    0.0162   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.3980   -4.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.6271   -5.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.2349   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.2203   -6.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4975   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.2160   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.8698   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1517   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -3.7592   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -0.1850    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -0.8497    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.1082   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -3.0658    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -4.0615    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -4.4320    4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -5.7534    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -4.5121    5.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -6.1035    6.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -2.7536    6.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -3.5215    8.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    3.1427    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    3.5738   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    3.1274   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 11 10  1  0  0  0  0
 30 16  1  0  0  0  0
  4  3  2  0  0  0  0
 39 40  1  0  0  0  0
  3 39  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
 38 37  1  0  0  0  0
 30 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 27  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  6  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  6  0  0  0
 37  5  2  0  0  0  0
 27 29  1  0  0  0  0
  8 10  1  0  0  0  0
 20 22  1  0  0  0  0
 39 38  2  0  0  0  0
 22 23  2  0  0  0  0
  8  9  2  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 24 26  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 38 81  1  0  0  0  0
 37 80  1  0  0  0  0
  4 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 40 82  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 14 50  1  6  0  0  0
 35 78  1  1  0  0  0
 36 79  1  0  0  0  0
 33 76  1  6  0  0  0
 34 77  1  0  0  0  0
 31 74  1  1  0  0  0
 32 75  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 16 51  1  1  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  1  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  6  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O11/c1-16-12-19(14-28(3,4)29(16,36)11-10-17(2)30)39-27-26(35)25(34)24(33)22(40-27)15-38-23(32)9-7-18-6-8-20(31)21(13-18)37-5/h6-11,13,16-17,19,22,24-27,30-31,33-36H,12,14-15H2,1-5H3/b9-7+,11-10+/t16-,17-,19+,22-,24-,25+,26-,27-,29-/m1/s1

> <INCHI_KEY>
SLOGTUMXNCZHGV-NRCXHJJVSA-N

> <FORMULA>
C29H42O11

> <MOLECULAR_WEIGHT>
566.644

> <EXACT_MASS>
566.272712172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.01539872439572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.9811973233333344

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20277726276728

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865778522721573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.66789562976024

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
145.63070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    3.0497    2.5184   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.7297   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.8081   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5518   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.6314    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    2.2606    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.6534    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1462    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.2629    4.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4842    4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.4141    6.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.8471    5.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3091   -2.0675    4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.3365    3.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7737   -3.5117    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -2.5736    1.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6192   -2.4985    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.5736   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6160   -1.5368   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.0001   -1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2965   -3.3095   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -1.0361   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.3493   -3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.3890   -4.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767   -0.4901   -5.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    0.9525   -4.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3970   -2.7604   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.7364    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -3.0238    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -4.4587    4.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1656   -5.7569    4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -4.2946    6.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2385   -5.2503    6.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -2.8825    6.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8439   -2.7306    7.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    3.0343    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    3.2859   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    3.1499   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    3.3369   -3.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.5424   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.5352   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    3.3157   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.2513    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    2.4216    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.4266    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -0.1820    6.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.2811    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -1.9251    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -3.4299    3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.5823    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -3.5085    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.1460    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.5567   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.1595   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.5316   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.8741   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -3.2183   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    0.0162   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.3980   -4.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.6271   -5.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.2349   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.2203   -6.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4975   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.2160   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.8698   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1517   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -3.7592   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -0.1850    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -0.8497    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.1082   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -3.0658    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -4.0615    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -4.4320    4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -5.7534    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -4.5121    5.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -6.1035    6.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -2.7536    6.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -3.5215    8.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    3.1427    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    3.5738   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    3.1274   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 31  1  0
 31 33  1  0
 33 35  1  0
 35 12  1  0
 12 13  1  0
 13 14  1  0
 35 36  1  0
 33 34  1  0
 31 32  1  0
 11 10  1  0
 30 16  1  0
  4  3  2  0
 39 40  1  0
  3 39  1  0
  2  1  1  0
  5  6  1  0
 38 37  1  0
 30 27  1  0
 16 17  1  0
 17 18  1  0
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 20 27  1  0
  6  7  2  0
 27 28  1  6
 18 19  1  0
 16 15  1  0
  7  8  1  0
 20 21  1  6
 37  5  2  0
 27 29  1  0
  8 10  1  0
 20 22  1  0
 39 38  2  0
 22 23  2  0
  8  9  2  0
 23 24  1  0
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 24 26  1  0
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 14 15  1  0
 38 81  1  0
 37 80  1  0
  4 44  1  0
  6 45  1  0
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 40 82  1  0
  1 41  1  0
  1 42  1  0
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 14 50  1  6
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 32 75  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
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 16 51  1  1
 17 52  1  0
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 28 67  1  0
 28 68  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
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 29 70  1  0
 29 71  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  6
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 25 63  1  0
 25 64  1  0
 26 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.050   2.518  -2.385  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.666   2.730  -2.637  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.844   2.808  -1.544  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.206   2.552  -0.222  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.252   2.631   0.809  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668   2.261   2.170  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.140   1.653   3.053  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.409   1.146   4.327  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.568   1.263   4.688  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.589   0.484   4.961  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.182  -0.414   6.014  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.442  -1.847   5.529  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.309  -2.067   4.321  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.032  -3.337   3.734  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.774  -3.512   2.522  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.429  -2.574   1.495  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.619  -2.498   0.541  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.351  -1.574  -0.658  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.616  -1.537  -1.532  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.060  -2.000  -1.433  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.297  -3.309  -1.970  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.200  -1.036  -2.583  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.521  -1.349  -3.852  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.754  -0.389  -4.989  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.177  -0.490  -5.524  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.496   0.953  -4.593  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.183  -2.114  -0.465  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.397  -2.760  -1.179  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.650  -0.736   0.059  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.828  -3.024   0.743  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.469  -4.459   4.693  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.166  -5.757   4.159  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.250  -4.295   6.030  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.239  -5.250   6.985  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.052  -2.882   6.590  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.844  -2.731   7.770  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.056   3.034   0.502  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.427   3.286  -0.819  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.482   3.150  -1.826  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.887   3.337  -3.120  0.00  0.00           O+0
HETATM   41  H   UNK     0       3.572   2.542  -3.346  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.223   1.535  -1.937  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.464   3.316  -1.759  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.219   2.251   0.028  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.717   2.422   2.415  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.178   1.427   2.847  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.790  -0.182   6.894  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.872  -0.281   6.282  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.510  -1.925   5.286  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.038  -3.430   3.511  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.279  -1.582   1.937  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.882  -3.509   0.198  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.497  -2.146   1.098  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.211  -0.557  -0.270  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.466  -1.159  -0.953  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.886  -2.532  -1.901  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.493  -0.874  -2.394  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.959  -3.218  -2.675  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.102   0.016  -2.321  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.640  -2.398  -4.120  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.048  -0.627  -5.792  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.910  -0.235  -4.750  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.326   0.220  -6.344  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.397  -1.498  -5.891  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.212   1.216  -3.985  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.242  -2.870  -0.489  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.745  -2.152  -2.020  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.161  -3.759  -1.561  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.844  -0.185   0.546  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.455  -0.850   0.795  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.042  -0.108  -0.748  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.678  -3.066   1.436  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.687  -4.061   0.410  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.555  -4.432   4.847  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.543  -5.753   3.255  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.320  -4.512   5.920  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.256  -6.104   6.504  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.998  -2.754   6.883  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.647  -3.522   8.313  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.807   3.143   1.281  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.445   3.574  -1.062  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.102   3.127  -3.670  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    4   39    2                                                  
CONECT    4    3    5   44                                                  
CONECT    5    6   37    4                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   10   12   47   48                                             
CONECT   12   35   13   11   49                                             
CONECT   13   12   14                                                       
CONECT   14   31   13   15   50                                             
CONECT   15   16   14                                                       
CONECT   16   30   17   15   51                                             
CONECT   17   16   18   52   53                                             
CONECT   18   17   20   19   54                                             
CONECT   19   18   55   56   57                                             
CONECT   20   18   27   21   22                                             
CONECT   21   20   58                                                       
CONECT   22   20   23   59                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   26   61                                             
CONECT   25   24   62   63   64                                             
CONECT   26   24   65                                                       
CONECT   27   30   20   28   29                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   69   70   71                                             
CONECT   30   16   27   72   73                                             
CONECT   31   14   33   32   74                                             
CONECT   32   31   75                                                       
CONECT   33   31   35   34   76                                             
CONECT   34   33   77                                                       
CONECT   35   33   12   36   78                                             
CONECT   36   35   79                                                       
CONECT   37   38    5   80                                                  
CONECT   38   37   39   81                                                  
CONECT   39   40    3   38                                                  
CONECT   40   39   82                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    3.0497    2.5184   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.7297   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.8081   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5518   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.6314    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    2.2606    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4091    1.1462    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.2629    4.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4842    4.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.4141    6.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.8471    5.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3091   -2.0675    4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.3365    3.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7737   -3.5117    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -2.5736    1.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6192   -2.4985    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.5736   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6160   -1.5368   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.0001   -1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2965   -3.3095   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -1.0361   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.3493   -3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.3890   -4.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767   -0.4901   -5.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    0.9525   -4.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.1137   -0.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3970   -2.7604   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.7364    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -3.0238    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -4.4587    4.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1656   -5.7569    4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -4.2946    6.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2385   -5.2503    6.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -2.8825    6.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8439   -2.7306    7.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4820    3.1499   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7896   -0.1820    6.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.2811    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -1.9251    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4972   -2.1460    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.5567   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.1595   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.5316   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.8741   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -3.2183   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    0.0162   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.3980   -4.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.6271   -5.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3263    0.2203   -6.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4975   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.2160   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.8698   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1517   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -3.7592   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -0.1850    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -0.8497    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.1082   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5547   -4.4320    4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1016    3.1274   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₁₁

Average Mass

566.6440 Da

Monoisotopic Mass

566.27271 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O11/c1-16-12-19(14-28(3,4)29(16,36)11-10-17(2)30)39-27-26(35)25(34)24(33)22(40-27)15-38-23(32)9-7-18-6-8-20(31)21(13-18)37-5/h6-11,13,16-17,19,22,24-27,30-31,33-36H,12,14-15H2,1-5H3/b9-7+,11-10+/t16-,17-,19+,22-,24-,25+,26-,27-,29-/m1/s1

InChI Key

SLOGTUMXNCZHGV-NRCXHJJVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Croton cascarilloides Rauschel	JEOL database	Kawakami, S., et al, Phytochemistry 72, 147 (2011).

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Cyclohexanol
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.47	ALOGPS
logP	1.98	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.63 m³·mol⁻¹	ChemAxon
Polarizability	59.02 Å³	ChemAxon
Number of Rings	3	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

101784735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kawakami, S., et al. (2011). Kawakami, S., et al, Phytochemistry 72, 147 (2011).. Phytochem..

Showing NP-Card for crotonionoside A (NP0040167)

MOL for NP0040167 (crotonionoside A)

3D MOL for NP0040167 (crotonionoside A)

3D SDF for NP0040167 (crotonionoside A)

3D-SDF for NP0040167 (crotonionoside A)

PDB for NP0040167 (crotonionoside A)

3D PDB for NP0040167 (crotonionoside A)

SMILES for NP0040167 (crotonionoside A)

INCHI for NP0040167 (crotonionoside A)

Structure for NP0040167 (crotonionoside A)

3D Structure for NP0040167 (crotonionoside A)