NP-MRD: Showing NP-Card for Baohuoside VI (NP0044762)

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Record Information

Version

2.0

Created at

2022-02-24 21:15:14 UTC

Updated at

2022-02-24 21:15:14 UTC

NP-MRD ID

NP0044762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Baohuoside VI

Description

3-({4,5-Dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 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. Baohuoside VI is found in Epimedium diphyllum, Epimedium koreanum , Epimedium sagittatum and Epimedium sutchuenense. Baohuoside VI was first documented in 1990 (Ye-Shi Li, Yong-Long Liu). 3-({4,5-Dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)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


  Mrv1533004261513142D          

 58 63  0  0  0  0            999 V2000
   -2.8579   -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
   -1.4289   -2.4750    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
   -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   -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
    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    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
   -2.8579    3.3000    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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 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
    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
    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
    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
    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 C   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
    2.1434   -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
    2.8579   -4.1250    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  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  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
 13 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 51 57  2  0  0  0  0
 34 57  1  0  0  0  0
 57 58  1  0  0  0  0
  9 58  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.7544   -7.1337   -2.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -6.8267   -2.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -5.5684   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -4.5421   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -3.2752   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -3.0472   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -1.7804   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -1.5941   -0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.5308   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -0.4348   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.5857   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -2.3475   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -2.5990   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -2.1317   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.3795    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    0.6841   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7918   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    1.8191   -0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0098    2.5713   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    3.6901   -0.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9843    4.8973   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    4.7208    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    3.4818   -0.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0610    3.0236   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    2.4853    0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0720    1.9872    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.3024    0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7294    0.6116   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.7301    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.6301    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    2.6883    1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.5104    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.3880    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.3436    0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.7826   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.8519    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.1995    1.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6503   -2.5344    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -2.8348    2.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0180   -3.0121    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -1.9536    3.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1981   -2.2156    3.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -0.4891    3.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6261   -0.0261    3.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -0.2994    1.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2438    0.9611    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    1.5194    0.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7118    2.5918    1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    3.5585    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7929    4.9030    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089    3.5650   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6799    4.7850   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197    2.4778   -1.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2650    1.4160   -2.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    2.0102   -0.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5130    3.0649   -0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -4.1027   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -5.3553   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -8.2301   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -6.6363   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -6.8564   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -4.6976   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -2.5273   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.2615   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -2.3122   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -2.7197    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -1.0571   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -2.3844   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -2.7103   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -3.2063    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -3.1452    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -4.4516    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    2.4299    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    4.0015   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055    5.7402   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.1862   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    5.0290    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986    4.4559    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387    3.3133   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    2.9743    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    2.1804    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058    0.6745    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    0.8254   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.6475    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    3.5139    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   -1.0445    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -3.8611    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8068   -2.4028    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9410   -2.8148    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592   -4.0663    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -2.2364    4.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960   -1.4239    3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6711    0.0088    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.9320    4.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269   -0.6376    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.8688    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990    3.5575    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0044762

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3

> <INCHI_KEY>
ULZLIYVOYYQJRO-UHFFFAOYSA-N

> <FORMULA>
C39H50O19

> <MOLECULAR_WEIGHT>
822.81

> <EXACT_MASS>
822.29462939

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.83818644142136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

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

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.08810727533333329

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.875886232196438

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068545140253949

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6124972640574935

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
197.4900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+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-methoxyphenyl)-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                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335  -3.080   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  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   58  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    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   58                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   10   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   57                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   38   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   51   34   58                                                  
CONECT   58   57    9                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone-3-O-rhamnopyranosyl(4--1)rhamnopyranosyl-rhamnopyranosyl(4--1)-glucopyranoside	MeSH

Chemical Formula

C₃₉H₅₀O₁₉

Average Mass

822.8100 Da

Monoisotopic Mass

822.29463 Da

IUPAC 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-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3

InChI Key

ULZLIYVOYYQJRO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Epimedium diphyllum	Plant	KNApSAcK
Epimedium koreanum	Plant	KNApSAcK
Epimedium sagittatum	Plant	KNApSAcK
Epimedium sutchuenense	Plant	KNApSAcK

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
4p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	0.73	ALOGPS
logP	0.088	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.49 m³·mol⁻¹	ChemAxon
Polarizability	82.84 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

13916066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ye-Shi Li, Yong-Long Liu (1990). Ye-Shi Li, Yong-Long Liu Flavonol glycosides fromEpimedium wushanense. Phytochemistry Volume 29, Issue 10, 1990, Pages 3311-3314 DOI: 10.1016/0031-9422(90)80206-V. Phytochemistry.

Showing NP-Card for Baohuoside VI (NP0044762)

MOL for NP0044762 (Baohuoside VI)

3D MOL for NP0044762 (Baohuoside VI)

3D SDF for NP0044762 (Baohuoside VI)

3D-SDF for NP0044762 (Baohuoside VI)

PDB for NP0044762 (Baohuoside VI)

3D PDB for NP0044762 (Baohuoside VI)

SMILES for NP0044762 (Baohuoside VI)

INCHI for NP0044762 (Baohuoside VI)

Structure for NP0044762 (Baohuoside VI)

3D Structure for NP0044762 (Baohuoside VI)