NP-MRD: Showing NP-Card for 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside (NP0060568)

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Record Information

Version

2.0

Created at

2022-04-28 05:35:25 UTC

Updated at

2022-04-28 05:35:25 UTC

NP-MRD ID

NP0060568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside

Description

(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-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. 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside is found in Alhagi pseudalhagi . Based on a literature review very few articles have been published on (2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207352D          

 54 59  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 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 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    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  2  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
    2.8579   -1.6500    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 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
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 O   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
    5.0013   -1.2375    0.0000 O   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
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  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
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  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
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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   -2.4750    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  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
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 34 38  1  6  0  0  0
 33 39  1  1  0  0  0
 32 40  1  6  0  0  0
 26 41  1  1  0  0  0
 25 42  1  6  0  0  0
 24 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    9.0939   -6.0107    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396   -4.7839    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -3.6602    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -3.6931   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477   -2.5560   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879   -1.3665    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -0.1419   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4300    0.8366    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    1.8314    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    3.0398    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    1.4776    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    2.2770    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    3.4759    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.8889    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.7026   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.2972   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.8443   -0.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8884   -0.2308   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    0.0135   -0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8646   -1.3612   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.8316    0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -3.0920    0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3245   -3.1714    1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803   -4.4701    1.9571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9079   -4.5734    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388   -5.5157    0.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5652   -6.7591    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -5.4881    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0841   -5.6034   -1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -4.1771    0.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7218   -4.2055    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2586    0.4869   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    1.2694   -2.7949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0876    0.7284   -3.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3269    2.7400   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.9938   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9219    4.2177    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    5.2263    1.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3749    5.4848    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    6.5247    3.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    6.5353    0.4117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7828    7.1546    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    6.4133   -0.9945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6513    7.3723   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    5.0803   -1.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9386    4.8578   -2.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -0.0602   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    0.2800   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.5065   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -1.3575    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8757   -2.4836    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938   -2.4599    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9274   -5.9269   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -4.6068   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355   -2.5676   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    0.3326   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    1.3966    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.3547    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    4.0638    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.5745    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7153    0.8063   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8676   -1.3358   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7743   -4.6711    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -4.3648    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0948   -5.2639    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693   -7.4612    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5052    5.6389   -3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.0052   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3275   -0.4468    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -3.2753    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 53  2  0
 53 54  1  0
 53 52  1  0
 52  6  2  0
  6  5  1  0
  5  4  2  0
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 14 64  1  0
 13 63  1  0
M  END


  Mrv1652304282207352D          

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   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  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
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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   -2.4750    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  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
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 34 38  1  6  0  0  0
 33 39  1  1  0  0  0
 32 40  1  6  0  0  0
 26 41  1  1  0  0  0
 25 42  1  6  0  0  0
 24 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0060568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11-,18-,20-,21+,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+/m0/s1

> <INCHI_KEY>
RYTOQEJVKIKIBZ-CKTPWVPFSA-N

> <FORMULA>
C34H44O20

> <MOLECULAR_WEIGHT>
772.706

> <EXACT_MASS>
772.242593817

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.26914637490235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.0853926333333317

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.819782127435682

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.60942739863619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828479765265

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
173.18030000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    3                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   33                                                            
CONECT   40   32                                                            
CONECT   41   26                                                            
CONECT   42   25                                                            
CONECT   43   24   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₂₀

Average Mass

772.7060 Da

Monoisotopic Mass

772.24259 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11-,18-,20-,21+,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+/m0/s1

InChI Key

RYTOQEJVKIKIBZ-CKTPWVPFSA-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, 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
Alhagi maurorum	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

Oligosaccharide
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.78	ALOGPS
logP	-2.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	75.27 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

163078158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside (NP0060568)

MOL for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

3D MOL for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

3D SDF for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

3D-SDF for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

PDB for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

3D PDB for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

SMILES for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

INCHI for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

Structure for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)

3D Structure for NP0060568 (5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside)