NP-MRD: Showing NP-Card for Scillascilloside E3 (NP0073180)

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Record Information

Version

2.0

Created at

2022-04-28 18:26:40 UTC

Updated at

2022-04-28 18:26:40 UTC

NP-MRD ID

NP0073180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scillascilloside E3

Description

(2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1'(10')-en-4-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Scillascilloside E3 is found in Scilla scilloides. Based on a literature review very few articles have been published on (2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1'(10')-en-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220262D          

 89 98  0  0  1  0            999 V2000
    6.0164    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1082    1.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2849    1.8265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8273    2.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1931    3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3574    2.3539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7232    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    2.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5298    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8228    3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5965    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    5.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    4.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    3.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0526    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    0.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2972    2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    3.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4862    3.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520    4.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3944    4.8905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5711    4.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2054    4.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3821    4.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    5.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601    5.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643    5.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2300    5.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0533    5.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5109    5.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1451    4.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    5.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0464    8.6411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3272    8.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9615    7.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1505    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    8.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354    9.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5888    9.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545   10.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7778   10.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436   10.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6860   11.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8627   11.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4970   10.7535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0517   12.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669   10.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   11.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1189    9.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 26  1  0  0  0  0
 19 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 11 32  1  1  0  0  0
  5 33  1  6  0  0  0
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M  END

     RDKit          3D

185194  0  0  0  0  0  0  0  0999 V2000
   14.4368   -0.4446   -3.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1850   -0.0789   -2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5643    0.7413   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7695    0.9731   -1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220262D          

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    2.3035    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8228    3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5965    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1080    3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    5.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0526    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8345    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    3.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4862    3.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520    4.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3944    4.8905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5711    4.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2054    4.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3821    4.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    5.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601    5.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0410    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643    5.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2300    5.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0533    5.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5109    5.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1451    4.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    5.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191    6.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725    6.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1382    7.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6806    7.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0464    8.6411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8697    8.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3272    8.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9615    7.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1505    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    8.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354    9.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5888    9.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545   10.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7778   10.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436   10.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6860   11.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8627   11.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4970   10.7535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6737   10.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051   12.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0517   12.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669   10.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   11.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    7.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    8.5350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5765    8.4820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1189    9.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4847    9.9080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3079    9.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7655    9.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   10.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   10.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    9.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2107    7.7425    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
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 23  1  6  0  0  0
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 51 52  1  0  0  0  0
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 82 88  1  6  0  0  0
 81 89  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)[C@H]1O[C@@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]2CC4)[C@H](C)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H96O29/c1-9-28(65)47-46(81-25(4)64)23(2)60(89-47)17-16-58(7)27-10-11-33-56(5,26(27)12-15-59(58,60)8)14-13-34(57(33,6)22-63)85-52-44(76)42(74)38(70)32(84-52)21-79-54-49(36(68)29(66)20-78-54)87-55-50(88-51-43(75)40(72)35(67)24(3)80-51)48(39(71)31(19-62)83-55)86-53-45(77)41(73)37(69)30(18-61)82-53/h23-24,29-55,61-63,66-77H,9-22H2,1-8H3/t23-,24+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54-,55+,56-,57+,58+,59+,60+/m1/s1

> <INCHI_KEY>
ONRIBELPYQJOKG-FUUUNFCDSA-N

> <FORMULA>
C60H96O29

> <MOLECULAR_WEIGHT>
1281.399

> <EXACT_MASS>
1280.603727071

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
132.93689857248296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-3.194619148666666

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.182462740699453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751920415816533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542519075232

> <JCHEM_POLAR_SURFACE_AREA>
448.35000000000014

> <JCHEM_REFRACTIVITY>
295.9699

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate

> <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      11.231   6.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.085   4.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.402   3.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.865   3.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.011   4.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.694   6.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.474   4.592   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.791   3.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.646   1.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.182   2.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.255   3.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.401   4.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.083   5.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.620   5.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.918   3.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.856   2.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.300   1.904   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.435   3.561   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.581   4.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.536   6.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.980   5.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.935   6.725   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.120   7.534   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.195   8.636   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.779  10.118   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.688   8.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.958   4.905   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.673   6.269   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.781   3.604   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.320   3.666   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.832   5.825   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.970   1.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.157   5.972   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.554   1.976   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.958   1.342   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.758   2.778   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.621   4.988   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.304   6.368   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.841   6.467   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.524   7.848   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.670   9.129   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.133   9.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.450   7.650   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.913   7.551   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.279  10.311   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.352  10.509   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.060   7.947   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.743   9.327   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.280   9.426   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.963  10.806   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.500  10.905   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.354   9.624   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.671   8.243   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.134   8.144   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.890   9.723   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      23.182  12.286   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.109  12.088   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      20.791  13.468   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.937  14.750   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.620  16.130   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.157  16.229   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.011  14.948   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      22.328  13.567   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      24.548  15.047   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      25.230  16.427   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      22.839  17.609   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      19.766  17.411   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      20.448  18.792   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      21.985  18.891   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      22.668  20.271   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.814  21.553   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.277  21.454   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      19.594  20.073   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      18.058  19.974   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      19.423  22.735   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      22.497  22.933   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      24.205  20.370   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      24.888  21.751   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      18.400  14.651   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      17.546  15.932   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.009  15.833   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      15.155  17.115   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      15.838  18.495   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.375  18.594   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      18.229  17.312   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      17.116  20.112   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      14.984  19.776   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.619  17.016   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      15.327  14.453   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4   34   36                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   33                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   32                                             
CONECT   12   11   13   15   31                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18   21                                             
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   12                                                            
CONECT   32   11                                                            
CONECT   33    5                                                            
CONECT   34    3   35                                                       
CONECT   35   34                                                            
CONECT   36    3                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   79                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   60   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   75                                                  
CONECT   73   72   68   74                                                  
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   71                                                            
CONECT   77   70   78                                                       
CONECT   78   77                                                            
CONECT   79   59   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   89                                                  
CONECT   82   81   83   88                                                  
CONECT   83   82   84   87                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84   80                                                       
CONECT   86   84                                                            
CONECT   87   83                                                            
CONECT   88   82                                                            
CONECT   89   81                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  196    0
END

View in JSmol

Synonyms

Value

Source

(2S,2's,3R,4R,5S,5's,6'r,7'r,11's,15's)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecan]-1'(10')-en-4-yl acetic acid

Generator

Chemical Formula

C₆₀H₉₆O₂₉

Average Mass

1281.3990 Da

Monoisotopic Mass

1280.60373 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)[C@H]1O[C@@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]2CC4)[C@H](C)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C60H96O29/c1-9-28(65)47-46(81-25(4)64)23(2)60(89-47)17-16-58(7)27-10-11-33-56(5,26(27)12-15-59(58,60)8)14-13-34(57(33,6)22-63)85-52-44(76)42(74)38(70)32(84-52)21-79-54-49(36(68)29(66)20-78-54)87-55-50(88-51-43(75)40(72)35(67)24(3)80-51)48(39(71)31(19-62)83-55)86-53-45(77)41(73)37(69)30(18-61)82-53/h23-24,29-55,61-63,66-77H,9-22H2,1-8H3/t23-,24+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54-,55+,56-,57+,58+,59+,60+/m1/s1

InChI Key

ONRIBELPYQJOKG-FUUUNFCDSA-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
Scilla scilloides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
Oligosaccharide
14-alpha-methylsteroid
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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
logP	0.28	ALOGPS
logP	-3.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	448.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	295.97 m³·mol⁻¹	ChemAxon
Polarizability	132.94 Å³	ChemAxon
Number of Rings	10	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

162906462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Scillascilloside E3 (NP0073180)

MOL for NP0073180 (Scillascilloside E3)

3D MOL for NP0073180 (Scillascilloside E3)

3D SDF for NP0073180 (Scillascilloside E3)

3D-SDF for NP0073180 (Scillascilloside E3)

PDB for NP0073180 (Scillascilloside E3)

3D PDB for NP0073180 (Scillascilloside E3)

SMILES for NP0073180 (Scillascilloside E3)

INCHI for NP0073180 (Scillascilloside E3)

Structure for NP0073180 (Scillascilloside E3)

3D Structure for NP0073180 (Scillascilloside E3)