NP-MRD: Showing NP-Card for 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one (NP0246317)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 07:44:45 UTC

Updated at

2022-09-07 07:44:46 UTC

NP-MRD ID

NP0246317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one

Description

5,7-Dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 5,7-Dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520422D          

 66 72  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  0  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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  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
   -1.4289    4.9500    0.0000 C   0  0  0  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
   -0.7145    4.5375    0.0000 C   0  0  0  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
   -0.7145    2.0625    0.0000 C   0  0  0  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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    2.0625    0.0000 O   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
   -3.3428    3.1424    0.0000 C   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
   -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
   -4.2868    0.8250    0.0000 O   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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.8250    0.0000 O   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
    4.2868   -1.6500    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 23 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 58 65  1  0  0  0  0
 65 66  1  0  0  0  0
 22 66  1  0  0  0  0
M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
    3.3982   -4.4714   -3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -3.0915   -2.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -2.4298   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -3.0561   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -2.3863    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.1713    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.5067    1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -5.3027    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -6.6923    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -7.5607    3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -8.9438    2.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -7.0648    4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -5.7074    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -5.1413    5.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -4.8448    3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.4912    3.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.9861    4.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -2.6718    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.3062    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.6361    2.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4967    0.5185    3.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    1.5043    3.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7315    2.7626    3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    3.8602    3.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.7905    1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8457    3.1084    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    3.5368    0.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6313    3.8690   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    4.3406   -1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7459    3.3001   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    5.5990   -0.8011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3390    6.0640   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    5.2647    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    6.4733    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    4.6962    1.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7262    5.7711    1.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.0691    0.6969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3197    1.6630    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.4128    1.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2852   -0.7928    0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -1.7367   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0359   -1.3363   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.2037   -2.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2208   -2.6811   -2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -3.4435   -2.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3663   -4.3705   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -4.0987   -0.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5203   -4.9158   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -3.0630    0.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -3.4196    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.0643    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.3696   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    0.9529   -0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    1.9117   -1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1659    2.4071   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899    3.0044   -1.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3756    3.2509   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    4.0965    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    4.3491   -1.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0651    4.9306   -2.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    4.1902   -2.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8831    3.8517   -3.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    3.1451   -1.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0800    2.7301   -2.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.0600   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.4645   -2.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -4.6620   -3.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -5.0468   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -4.9242   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -4.1265   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -7.0771    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -9.5023    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -7.7325    4.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -5.7827    6.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.3132    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    1.2827    3.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    2.9786    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.5150    4.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.6762    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.3313    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    2.6816    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    4.6659   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    3.7100   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    3.1276   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    2.3619   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    6.3489   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    6.0138   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    4.5590    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    7.0743    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    4.4070    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    6.5390    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.2532   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    1.7680    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -0.9563    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.9484   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.6802   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -3.4832   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.8521   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -3.1918   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -3.2883   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -4.9182   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -4.7611   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -5.2825   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -2.9919    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -3.8953    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.4642    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.6121   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    2.3936   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832    2.2975   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523    3.7988   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420    3.6019    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    4.9399   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    4.3003   -3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    5.1973   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    4.6965   -3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    3.4737   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.1821   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.0228   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 52 65  2  0
 65 66  1  0
  5  6  1  0
  6 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 25 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 65  3  1  0
  7  6  1  0
 63 54  1  0
 39 20  1  0
 49 41  1  0
  8 15  1  0
 35 27  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
 51106  1  0
 54107  1  6
 56108  1  6
 57109  1  0
 57110  1  0
 58111  1  0
 59112  1  1
 60113  1  0
 61114  1  6
 62115  1  0
 63116  1  1
 64117  1  0
 66118  1  0
 20 75  1  1
 22 76  1  1
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  1
 27 81  1  6
 29 82  1  6
 30 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  1
 32 87  1  0
 33 88  1  6
 34 89  1  0
 35 90  1  1
 36 91  1  0
 37 92  1  6
 38 93  1  0
 39 94  1  6
 41 95  1  6
 43 96  1  6
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  1
 46101  1  0
 47102  1  6
 48103  1  0
 49104  1  1
 50105  1  0
 14 74  1  0
 12 73  1  0
 11 72  1  0
  9 71  1  0
M  END


  Mrv1533004161520422D          

 66 72  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  0  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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  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
   -1.4289    4.9500    0.0000 C   0  0  0  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
   -0.7145    4.5375    0.0000 C   0  0  0  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
   -0.7145    2.0625    0.0000 C   0  0  0  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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    2.0625    0.0000 O   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
   -3.3428    3.1424    0.0000 C   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
   -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
   -4.2868    0.8250    0.0000 O   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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.8250    0.0000 O   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
    4.2868   -1.6500    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 23 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 58 65  1  0  0  0  0
 65 66  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC2OC(CO)C(O)C(O)C2O)=C1O)C1=C(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O26/c1-10-21(45)26(50)29(53)37(58-10)64-34-19(9-42)63-40(36(32(34)56)66-38-30(54)27(51)22(46)11(2)59-38)65-35-25(49)20-14(44)6-13(43)7-15(20)60-33(35)12-4-16(57-3)23(47)17(5-12)61-39-31(55)28(52)24(48)18(8-41)62-39/h4-7,10-11,18-19,21-22,24,26-32,34,36-48,50-56H,8-9H2,1-3H3

> <INCHI_KEY>
WKBRLTOFJJHDOP-UHFFFAOYSA-N

> <FORMULA>
C40H52O26

> <MOLECULAR_WEIGHT>
948.83

> <EXACT_MASS>
948.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
90.22530623364688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-4.018426012999999

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.809448220847842

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.370131222991322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789478044634816

> <JCHEM_POLAR_SURFACE_AREA>
412.82000000000005

> <JCHEM_REFRACTIVITY>
209.62230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one

> <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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.240   5.866   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7    3   21                                                  
CONECT   21   20                                                            
CONECT   22    5   23   66                                                  
CONECT   23   22   24   56                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40                                                            
CONECT   42   30   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   25   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46   55                                                  
CONECT   55   54                                                            
CONECT   56   23   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   65                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   58   66                                                  
CONECT   66   65   22                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₂₆

Average Mass

948.8300 Da

Monoisotopic Mass

948.27468 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC2OC(CO)C(O)C(O)C2O)=C1O)C1=C(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C40H52O26/c1-10-21(45)26(50)29(53)37(58-10)64-34-19(9-42)63-40(36(32(34)56)66-38-30(54)27(51)22(46)11(2)59-38)65-35-25(49)20-14(44)6-13(43)7-15(20)60-33(35)12-4-16(57-3)23(47)17(5-12)61-39-31(55)28(52)24(48)18(8-41)62-39/h4-7,10-11,18-19,21-22,24,26-32,34,36-48,50-56H,8-9H2,1-3H3

InChI Key

WKBRLTOFJJHDOP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary 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
logP	-0.48	ALOGPS
logP	-4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	412.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	209.62 m³·mol⁻¹	ChemAxon
Polarizability	90.23 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one (NP0246317)

MOL for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

PDB for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

SMILES for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

INCHI for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

Structure for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0246317 (5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}chromen-4-one)