NP-MRD: Showing NP-Card for 3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one (NP0234753)

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Record Information

Version

2.0

Created at

2022-09-06 16:59:25 UTC

Updated at

2022-09-06 16:59:25 UTC

NP-MRD ID

NP0234753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one

Description

3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218592D          

 55 60  0  0  1  0            999 V2000
   -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 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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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   -1.6500    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  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  6  0  0  0
 23 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 10 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 44 52  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -8.7700   -5.0031    2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750   -5.5000    2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5498   -1.9495   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -2.3553   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -0.6122   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.2626   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.7824   -0.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8049   -0.1081   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    0.4841   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2367   -0.6016   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2957    0.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5902    1.5491    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    2.3830    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    3.5846   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.6112   -0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6706    2.4196   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9746   -0.3276   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4054   -2.7806    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5346    2.0167   -3.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    2.1657   -1.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4356    1.1849    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291    1.5261    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4656    3.7610    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224    5.0315    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5821    3.4785   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    4.4787   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8520    4.3415   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1568    1.3054   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    2.2814   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7464    5.7385   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3766    4.7831   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    5.0454   -3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.9704   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100   -2.8808    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  5  7  2  0
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 54  7  1  0
 41 12  1  0
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  1 58  1  0
  4 59  1  0
  6 60  1  0
 12 61  1  1
 14 62  1  1
 15 63  1  0
 15 64  1  0
 17 65  1  6
 19 66  1  1
 20 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  6
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 23 72  1  1
 25 73  1  1
 27 74  1  6
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 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 31 80  1  6
 32 81  1  0
 33 82  1  6
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 35 84  1  1
 36 85  1  0
 37 86  1  1
 38 87  1  0
 39 88  1  6
 40 89  1  0
 41 90  1  6
 42 91  1  0
 55 99  1  0
 45 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
 52 98  1  0
M  END


  Mrv1652309062218592D          

 55 60  0  0  1  0            999 V2000
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    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
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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   -1.6500    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  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  6  0  0  0
 23 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 10 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 44 52  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO[C@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O20/c1-11-21(38)25(42)27(44)34(51-11)54-31-22(39)12(2)50-33(29(31)46)49-10-19-23(40)26(43)28(45)35(53-19)55-32-24(41)20-16(37)8-14(47-3)9-18(20)52-30(32)13-5-6-15(36)17(7-13)48-4/h5-9,11-12,19,21-23,25-29,31,33-40,42-46H,10H2,1-4H3/t11-,12-,19+,21-,22-,23-,25+,26-,27+,28+,29+,31+,33+,34-,35-/m1/s1

> <INCHI_KEY>
BVQPBPDDNCHOSN-FLAKKNJLSA-N

> <FORMULA>
C35H44O20

> <MOLECULAR_WEIGHT>
784.717

> <EXACT_MASS>
784.242593817

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.29398904387776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

> <JCHEM_LOGP>
-1.300898541999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.027753219642243

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1446269112936065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043791301

> <JCHEM_POLAR_SURFACE_AREA>
302.44000000000005

> <JCHEM_REFRACTIVITY>
179.97930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  -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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33                                                            
CONECT   35   23   17   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   12   42                                                  
CONECT   42   41                                                            
CONECT   43   10   44   53                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   44                                                       
CONECT   53   43   54                                                       
CONECT   54   53    7   55                                                  
CONECT   55   54    3                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₂₀

Average Mass

784.7170 Da

Monoisotopic Mass

784.24259 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO[C@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C35H44O20/c1-11-21(38)25(42)27(44)34(51-11)54-31-22(39)12(2)50-33(29(31)46)49-10-19-23(40)26(43)28(45)35(53-19)55-32-24(41)20-16(37)8-14(47-3)9-18(20)52-30(32)13-5-6-15(36)17(7-13)48-4/h5-9,11-12,19,21-23,25-29,31,33-40,42-46H,10H2,1-4H3/t11-,12-,19+,21-,22-,23-,25+,26-,27+,28+,29+,31+,33+,34-,35-/m1/s1

InChI Key

BVQPBPDDNCHOSN-FLAKKNJLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	-1.3	ChemAxon
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	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

162973420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one (NP0234753)

MOL for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

3D MOL for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

3D SDF for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

3D-SDF for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

PDB for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

3D PDB for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

SMILES for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

INCHI for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

Structure for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)

3D Structure for NP0234753 (3-{[(2r,3s,4r,5s,6s)-6-({[(2s,3s,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one)