NP-MRD: Showing NP-Card for 7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (NP0301154)

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Record Information

Version

2.0

Created at

2022-09-10 13:56:49 UTC

Updated at

2022-09-10 13:56:49 UTC

NP-MRD ID

NP0301154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

7-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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. 7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is found in Sideritis romana. 7-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504262D          

 55 60  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
   -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
    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
    6.4302    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 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
 31 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 18 53  1  0  0  0  0
 53 54  2  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
 10 55  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   11.0430    2.4500    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2892    2.5533    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9945    2.1051    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813    1.4770    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    1.0341    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066    0.3590   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    0.1229   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -0.5204   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006   -0.7568   -3.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.8791   -2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -1.5236   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -1.7735   -4.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -1.8944   -2.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.6229   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9883   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.8200   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2830   -3.0743    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -3.8429   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1403   -5.2252   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -5.8635    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -3.1906   -1.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7844   -4.0705   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1403   -2.3827    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5748   -0.3236    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5625    1.6794    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.7424    2.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1024    0.6224    3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9082    0.6985    0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    0.8850    0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1208   -0.1910   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175    0.0088   -1.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0524   -1.2049   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537   -0.9572   -2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    1.2855   -1.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2136    2.2743   -2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224    1.7074   -0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5677    1.5170    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119    1.0168    0.7292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2386    1.6143    1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.9900   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.6112   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -0.0091   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.2230    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    1.8400    2.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949    2.2881    2.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396    2.9054    3.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084    1.4483   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.7584    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6072    3.1628   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779    1.3494   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    0.4014   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -2.2396   -5.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -2.3905   -3.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.3079    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -4.0674   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -5.1551    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -5.8338   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -5.1367    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.8803   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -3.9790   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.3531   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -2.3594    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.3388   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.1796   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.6968    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.7784    4.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.6224    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.0813    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.8013    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    2.5793    4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4008    4.1011    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8847   -1.4224   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9827    0.9480    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.7410    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.8826    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    1.9943    3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    3.2403    3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 44 89  1  0
 45 90  1  6
 46 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  0
M  END


  Mrv1533004201504262D          

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    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 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
 31 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 18 53  1  0  0  0  0
 53 54  2  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
 10 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-13(17)38)16-7-15(40)22-14(39)5-12(6-18(22)50-16)49-33-30(27(45)24(42)20(9-36)52-33)55-34-31(28(46)25(43)21(10-37)53-34)54-32-29(47)26(44)23(41)19(8-35)51-32/h2-7,19-21,23-39,41-47H,8-10H2,1H3

> <INCHI_KEY>
RTUQRPMCWAPPGZ-UHFFFAOYSA-N

> <FORMULA>
C34H42O21

> <MOLECULAR_WEIGHT>
786.689

> <EXACT_MASS>
786.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.97742411844538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-3.260721516666666

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.205598165105673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.308550065432984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744309437853

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
176.34810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-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  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   55  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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   54                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   53                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   18   54                                                       
CONECT   54   53   14   55                                                  
CONECT   55   54   10                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₂₁

Average Mass

786.6890 Da

Monoisotopic Mass

786.22186 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C34H42O21/c1-48-17-4-11(2-3-13(17)38)16-7-15(40)22-14(39)5-12(6-18(22)50-16)49-33-30(27(45)24(42)20(9-36)52-33)55-34-31(28(46)25(43)21(10-37)53-34)54-32-29(47)26(44)23(41)19(8-35)51-32/h2-7,19-21,23-39,41-47H,8-10H2,1H3

InChI Key

RTUQRPMCWAPPGZ-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
Sideritis romana	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

Oligosaccharide
Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Chromone
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	-0.78	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.35 m³·mol⁻¹	ChemAxon
Polarizability	75.98 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

74977710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (NP0301154)

MOL for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

3D MOL for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

3D SDF for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

3D-SDF for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

PDB for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

3D PDB for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

SMILES for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

INCHI for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

Structure for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)

3D Structure for NP0301154 (7-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)