NP-MRD: Showing NP-Card for 3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0197469)

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Record Information

Version

2.0

Created at

2022-09-04 15:44:40 UTC

Updated at

2022-09-04 15:44:41 UTC

NP-MRD ID

NP0197469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Description

Baohuoside V, also known as diphylloside b, belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one is found in Epimedium diphyllum and Epimedium sagittatum. Baohuoside V is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521032D          

 57 62  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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   -2.8875    0.0000 C   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   -4.1250    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
    0.0000   -4.9500    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   -4.1250    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289    0.0000    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 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
    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 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  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
    5.0013   -1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    7.1447   -1.6500    0.0000 O   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 O   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
    5.7158    0.8250    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   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -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 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
   -0.7145    1.2375    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  2  0  0  0  0
 17 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    2.6244   -4.3648   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -3.8134   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -4.7243   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -2.5717   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -2.0835    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.7234    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.2816    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0339    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.7820    0.7643 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6665    1.6415   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    2.5727   -0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4440    3.7866   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.5364   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    1.9145   -0.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5846    2.2971   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535    0.4029   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9426   -0.2656   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    0.0867    0.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6960    0.4530    1.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.5553    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.8379    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    3.1004    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.8707    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.1890    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    2.3110    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.2043    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.5681    1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.0642    0.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9403    2.2231   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.3239   -1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4436    3.4639   -2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    2.4051   -1.8002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0288    3.3853   -2.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    2.7832   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6135    3.1086   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    1.4427    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0135    0.5646   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    0.2897    0.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2880    0.8295   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.6065    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0093    1.9109    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.3876    1.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9534    0.1899    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246   -1.6221    1.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4496   -2.4711    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.1733    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9448   -1.8094   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -1.0257    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -2.1630    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -2.2321    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -3.3503    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -4.4240   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -5.5435   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -4.3611   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -3.2730   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -1.2706    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.4144    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -3.6632   -3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -5.3177   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -4.5276   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -4.5683    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -4.6236    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -5.8051   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.9467   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -2.2788    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.7533    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691    1.4772    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    2.8094    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4984    4.2801   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    4.5238   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    4.2896   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856    2.0686    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    3.2739   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582    0.2372   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    0.2304   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -1.0313    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352   -0.0788    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    2.3157    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    3.7988    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    0.3650   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.3626   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    4.2237   -2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    4.0212   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    3.1208   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.4053   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    3.2060   -3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    3.5230    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    4.0647   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    1.6784    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103    0.8222    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2411    0.2802   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7876    2.7515    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989    2.1632    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287    1.8087    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4589   -0.7235    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4432   -0.1441    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161521032D          

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  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3=C(OC4=C(CC=C(C)C)C(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3

> <INCHI_KEY>
ABEPLDYBWOKMCT-UHFFFAOYSA-N

> <FORMULA>
C38H48O19

> <MOLECULAR_WEIGHT>
808.783

> <EXACT_MASS>
808.278979326

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.73659890618828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.057786780666666426

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.5553695608296

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.05413158928609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953478924045

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
193.00770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)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  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -7.700   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       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   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   42                                                  
CONECT   41   40                                                            
CONECT   42   40   19   43                                                  
CONECT   43   42   16   44                                                  
CONECT   44   43                                                            
CONECT   45   17   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52    4   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    2   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
Diphylloside b	MeSH

Chemical Formula

C₃₈H₄₈O₁₉

Average Mass

808.7830 Da

Monoisotopic Mass

808.27898 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3=C(OC4=C(CC=C(C)C)C(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3

InChI Key

ABEPLDYBWOKMCT-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
Epimedium diphyllum	LOTUS Database	35616633
Epimedium sagittatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

8-prenylated flavone
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	0.61	ALOGPS
logP	-0.058	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.01 m³·mol⁻¹	ChemAxon
Polarizability	79.74 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

14187151

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-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0197469)

MOL for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

PDB for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

SMILES for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

INCHI for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

Structure for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0197469 (3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)