NP-MRD: Showing NP-Card for (9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0197720)

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Record Information

Version

2.0

Created at

2022-09-04 16:01:58 UTC

Updated at

2022-09-04 16:01:58 UTC

NP-MRD ID

NP0197720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione

Description

(9R,9'R)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-9,9'-bianthracene-10,10'(9H,9'H)-dione belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione is found in Senna alexandrina. Based on a literature review very few articles have been published on (9R,9'R)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-9,9'-bianthracene-10,10'(9H,9'H)-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218012D          

 60 67  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 25 42  1  0  0  0  0
 13 42  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  1  0  0  0
 47 60  2  0  0  0  0
 43 60  1  0  0  0  0
  2 60  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
    3.5876   -0.3364   -2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.1536   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.1608   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -2.2620   -3.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974   -1.4479   -4.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -3.2786   -4.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -4.1361   -4.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -5.1980   -5.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -5.1203   -6.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -3.9834   -2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.9934   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.9572   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8428   -0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6900   -5.4245    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6965    4.9985    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3325    3.5337   -0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7015    3.4432   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289    2.1204   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0251    1.3512   -1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.9962   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.3678   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -1.5281   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -1.9268    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.8234    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.8906    2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.0341    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.0852    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2095    6.3343    1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1773    2.3564    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2524    0.2251    1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -1.0581   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -0.7026   -4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4826   -5.0462   -5.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9539   -5.7281   -6.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2419    1.8686    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    3.9265    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    5.5104    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    5.4983   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    6.1425    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    4.1136   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103    4.5014    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    2.3771    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    1.6364    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    1.3638   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -0.3631    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58101  1  6
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 56 99  1  1
 57100  1  0
 54 97  1  6
 55 98  1  0
M  END


  Mrv1652309042218012D          

 60 67  0  0  1  0            999 V2000
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    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 25 42  1  0  0  0  0
 13 42  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  1  0  0  0
 47 60  2  0  0  0  0
 43 60  1  0  0  0  0
  2 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C(=O)C4=C(O)C=C(CO)C=C4[C@H]([C@@H]4C5=CC=CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=C5C(=O)C5=C(O)C=C(CO)C=C45)C3=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27-,28-,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
SRMDEPOHSPJLPJ-SSSWQXEZSA-N

> <FORMULA>
C42H42O18

> <MOLECULAR_WEIGHT>
834.78

> <EXACT_MASS>
834.237114512

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.99595283769708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,9'R)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_LOGP>
0.3383720806666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.861850461406322

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.259935133554977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946864274174

> <JCHEM_POLAR_SURFACE_AREA>
313.82

> <JCHEM_REFRACTIVITY>
204.5626

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9R,9'R)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   42                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   25   13                                                  
CONECT   43   12   44   60                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   60                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   49   59                                                  
CONECT   59   58                                                            
CONECT   60   47   43    2                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Value	Source
(9R,9'r)-5,5'-Bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-9,9'-bianthracene-10,10'(9H,9'H)-dione	Generator
(9R,9'r)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-9,9'-bianthracene-10,10'(9H,9'H)-dione	Generator

Chemical Formula

C₄₂H₄₂O₁₈

Average Mass

834.7800 Da

Monoisotopic Mass

834.23711 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C3C(=O)C4=C(O)C=C(CO)C=C4[C@H]([C@@H]4C5=CC=CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=C5C(=O)C5=C(O)C=C(CO)C=C45)C3=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27-,28-,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1

InChI Key

SRMDEPOHSPJLPJ-SSSWQXEZSA-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
Senna alexandrina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Anthracene
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aldehyde
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

101656035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0197720)

MOL for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D MOL for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D SDF for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D-SDF for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

PDB for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D PDB for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

SMILES for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

INCHI for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

Structure for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D Structure for NP0197720 ((9r,9'r)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9h,9'h-[9,9'-bianthracene]-10,10'-dione)