NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid (NP0181688)

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Record Information

Version

1.0

Created at

2022-09-03 20:15:06 UTC

Updated at

2022-09-03 20:15:06 UTC

NP-MRD ID

NP0181688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid

Description

{[3,4,5-Trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. [3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid is found in Periploca graeca. {[3,4,5-Trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514562D          

 49 54  0  0  0  0            999 V2000
   -3.3749   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -4.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562   -5.8585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3321   -6.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   -6.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   -5.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -5.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8218   -5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1111   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 17 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -7.9484    1.9907    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5648    0.8212    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8936    0.2281    0.6678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6234   -1.2099    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -1.9066    0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7038   -1.7627   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.6128   -0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5996    0.0535    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.9941    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.1725    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5811   -0.8521   -0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8345    0.3536   -2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.4562   -1.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2954    2.6326   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.6867   -1.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1447    3.0648   -0.9922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818    3.6990    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    3.9048   -2.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4595    0.2693    0.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5236   -1.6101    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7112   -0.6440   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0614   -0.0149   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5718    0.2885   -3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6503   -0.5449   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1105    1.5481   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 16 17  1  0
 17 18  1  0
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 25 21  1  0
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  1 51  1  0
  1 52  1  0
  3 53  1  6
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  4 55  1  0
  5 56  1  1
  7 57  1  1
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 35 88  1  0
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 40 93  1  1
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 21 77  1  6
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 23 80  1  0
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 15 68  1  1
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 14 67  1  0
 13 65  1  0
 44 98  1  0
 44 99  1  0
 46100  1  6
 47101  1  0
 47102  1  0
 47103  1  0
 48104  1  1
 49105  1  0
M  END


  Mrv1533004161514562D          

 49 54  0  0  0  0            999 V2000
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   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -4.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562   -5.8585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3321   -6.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   -6.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   -5.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -5.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -3.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 17 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C4CCC5(C)C(CC(OC6OC(COS(O)(=O)=O)C(O)C(O)C6O)C5C(C)O)C4CC=C3C2)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O14S/c1-16(35)27-23(47-32-31(39)30(38)29(37)25(48-32)15-44-49(40,41)42)13-22-20-7-6-18-12-19(46-26-14-24(43-5)28(36)17(2)45-26)8-10-33(18,3)21(20)9-11-34(22,27)4/h6,16-17,19-32,35-39H,7-15H2,1-5H3,(H,40,41,42)

> <INCHI_KEY>
JZHSPFXBNIKVBV-UHFFFAOYSA-N

> <FORMULA>
C34H56O14S

> <MOLECULAR_WEIGHT>
720.87

> <EXACT_MASS>
720.339077657

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.42625865157693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-0.6448131167169352

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.170537969945688

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8921180395565944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72430325816992

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
172.87070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -6.300  -9.279   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.084  -6.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.533  -6.857   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.804  -8.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.252  -8.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.523 -10.413   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      15.972 -10.936   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      17.420 -11.459   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.448 -12.384   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.495  -9.487   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.626  -9.366   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.897 -10.882   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.178  -8.843   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.001  -9.836   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.907  -7.327   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.458  -6.804   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.407  -1.811   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   43                                             
CONECT   11   10                                                            
CONECT   12   10   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   36                                             
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   21   35                                                  
CONECT   35   34                                                            
CONECT   36   19   15   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   17   12   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   10   44                                                  
CONECT   44   43    7                                                       
CONECT   45    5   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulfonate	Generator
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulphonate	Generator
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulphonic acid	Generator
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulfonate	Generator
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulphonate	Generator
{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₃₄H₅₆O₁₄S

Average Mass

720.8700 Da

Monoisotopic Mass

720.33908 Da

IUPAC Name

{[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxy}sulfonic acid

Traditional Name

[3,4,5-trihydroxy-6-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl}oxy)oxan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C4CCC5(C)C(CC(OC6OC(COS(O)(=O)=O)C(O)C(O)C6O)C5C(C)O)C4CC=C3C2)OC(C)C1O

InChI Identifier

InChI=1S/C34H56O14S/c1-16(35)27-23(47-32-31(39)30(38)29(37)25(48-32)15-44-49(40,41)42)13-22-20-7-6-18-12-19(46-26-14-24(43-5)28(36)17(2)45-26)8-10-33(18,3)21(20)9-11-34(22,27)4/h6,16-17,19-32,35-39H,7-15H2,1-5H3,(H,40,41,42)

InChI Key

JZHSPFXBNIKVBV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Periploca graeca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-hydroxysteroid
Pregnane-skeleton
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Monosaccharide
Oxane
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Dialkyl ether
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.68	ALOGPS
logP	-0.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.87 m³·mol⁻¹	ChemAxon
Polarizability	76.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73068746

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid (NP0181688)

MOL for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

3D MOL for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

3D SDF for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

3D-SDF for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

PDB for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

3D PDB for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

SMILES for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

INCHI for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

Structure for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)

3D Structure for NP0181688 ([3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxysulfonic acid)