NP-MRD: Showing NP-Card for 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+ (NP0031470)

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Record Information

Version

1.0

Created at

2021-06-19 22:32:48 UTC

Updated at

2021-06-30 00:00:04 UTC

NP-MRD ID

NP0031470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+

Provided By

JEOL Database JEOL Logo

Description

5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+ is found in Scleranthus uncinatus. It was first documented in 2001 (Yayli, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100323D          

 72 76  0  0  0  0            999 V2000
    2.9392   -5.1675    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -5.7939    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -5.5585    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -4.6167    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -4.4780    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -3.4665    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -3.7689    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.7102    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.9196    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.3846    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.3201    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -0.4286    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.9296    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.1114    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.3579    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.0560    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.2817    1.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1761   -0.7903    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.6922    2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2369   -0.7974    0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -0.7223    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.3485    0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2757    0.1559   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.4030    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8114    1.6809   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5628   -1.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    1.1374   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9934   -3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1405    0.4532   -5.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7530   -0.7342   -4.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.3354   -4.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533    2.1868   -5.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.9058   -3.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643    4.2212   -3.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.9556   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4161    3.3979   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.1984    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.2172    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -5.2847   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -6.2202   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -6.3467   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -7.2742   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.0814    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -5.4389    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -5.5283    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.9741    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -4.7545    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.3542    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.7488    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.9379    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.2061    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -1.5093    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.2383    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.7535    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.5649    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.3078    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    0.0665   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.4174   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.8469   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.2381   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.1726   -5.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.2091   -5.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.4860   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.0513   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.0411   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.3088   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    4.5975   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.7013   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    3.2015   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.1817   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -6.8420   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -7.2030    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 11 13  2  0  0  0  0
 35 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 16 37  1  0  0  0  0
 37 10  2  0  0  0  0
 26 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 37 38  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6 38  1  0  0  0  0
 27 26  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  2  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 20  1  0  0  0  0
  5 39  1  0  0  0  0
 20 19  1  0  0  0  0
 39 40  2  0  0  0  0
 19 18  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  0  0  0  0
 41  3  2  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 31 32  1  0  0  0  0
 41 42  1  0  0  0  0
 10 11  1  0  0  0  0
 29 30  1  0  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
 17 16  1  0  0  0  0
 26 59  1  1  0  0  0
 31 64  1  6  0  0  0
 32 65  1  0  0  0  0
 33 66  1  1  0  0  0
 34 67  1  0  0  0  0
 35 68  1  6  0  0  0
 36 69  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 28 60  1  1  0  0  0
 17 51  1  1  0  0  0
 20 54  1  6  0  0  0
 21 55  1  0  0  0  0
 22 56  1  1  0  0  0
 23 57  1  0  0  0  0
 24 58  1  6  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 13 49  1  0  0  0  0
  7 47  1  0  0  0  0
 12 48  1  0  0  0  0
 15 50  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
  4 46  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 42 72  1  0  0  0  0
 30 63  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9392   -5.1675    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -5.7939    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -5.5585    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -4.6167    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -4.4780    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -3.4665    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -3.7689    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.7102    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.9196    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.3846    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.3201    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -0.4286    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.9296    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.1114    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.3579    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.0560    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.2817    1.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1761   -0.7903    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.6922    2.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -0.7974    0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -0.7223    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.3485    0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2757    0.1559   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.4030    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8114    1.6809   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5628   -1.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    1.1374   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9934   -3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1405    0.4532   -5.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.7342   -4.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.3354   -4.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533    2.1868   -5.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.9058   -3.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643    4.2212   -3.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.9556   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4161    3.3979   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.1984    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.2172    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -5.2847   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -6.2202   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -6.3467   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -7.2742   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.0814    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -5.4389    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -5.5283    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.9741    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -4.7545    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.3542    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.7488    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.9379    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.2061    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -1.5093    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.2383    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.7535    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.5649    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.3078    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    0.0665   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.4174   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.8469   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.2381   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.1726   -5.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.2091   -5.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.4860   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.0513   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.0411   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.3088   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    4.5975   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.7013   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    3.2015   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.1817   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -6.8420   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -7.2030    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 11 13  2  0
 35 36  1  0
 13 14  1  0
 14 16  2  0
 16 37  1  0
 37 10  2  0
 26 35  1  0
 35 33  1  0
 33 31  1  0
 31 28  1  0
 28 27  1  0
 37 38  1  0
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  8  7  1  0
  7  6  2  0
  6 38  1  0
 27 26  1  0
 11 12  1  0
  8  9  2  0
 17 24  1  0
 14 15  1  0
 24 22  1  0
  6  5  1  0
 22 20  1  0
  5 39  1  0
 20 19  1  0
 39 40  2  0
 19 18  1  0
 40 41  1  0
 18 17  1  0
 41  3  2  0
 20 21  1  0
  3  4  1  0
  4  5  2  0
 22 23  1  0
  3  2  1  0
 24 25  1  0
  2  1  1  0
 31 32  1  0
 41 42  1  0
 10 11  1  0
 29 30  1  0
 28 29  1  0
 26 25  1  0
 17 16  1  0
 26 59  1  1
 31 64  1  6
 32 65  1  0
 33 66  1  1
 34 67  1  0
 35 68  1  6
 36 69  1  0
 29 61  1  0
 29 62  1  0
 28 60  1  1
 17 51  1  1
 20 54  1  6
 21 55  1  0
 22 56  1  1
 23 57  1  0
 24 58  1  6
 19 52  1  0
 19 53  1  0
 13 49  1  0
  7 47  1  0
 12 48  1  0
 15 50  1  0
 39 70  1  0
 40 71  1  0
  4 46  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 42 72  1  0
 30 63  1  0
M  END


  Mrv1652306202100323D          

 72 76  0  0  0  0            999 V2000
    2.9392   -5.1675    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -5.7939    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -5.5585    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -4.6167    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -4.4780    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -3.4665    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -3.7689    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.7102    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.9196    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.3846    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.3201    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -0.4286    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.9296    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.1114    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.3579    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.0560    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.2817    1.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1761   -0.7903    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.6922    2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2369   -0.7974    0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -0.7223    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.3485    0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2757    0.1559   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.4030    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8114    1.6809   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5628   -1.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    1.1374   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9934   -3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1405    0.4532   -5.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7530   -0.7342   -4.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.3354   -4.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533    2.1868   -5.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.9058   -3.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643    4.2212   -3.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.9556   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4161    3.3979   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.1984    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.2172    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -5.2847   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -6.2202   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -6.3467   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -7.2742   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.0814    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -5.4389    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -5.5283    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.9741    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -4.7545    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.3542    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.7488    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.9379    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.2061    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -1.5093    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.2383    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.7535    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.5649    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.3078    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    0.0665   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.4174   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.8469   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.2381   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.1726   -5.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.2091   -5.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.4860   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.0513   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.0411   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.3088   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    4.5975   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.7013   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    3.2015   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.1817   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -6.8420   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -7.2030    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 11 13  2  0  0  0  0
 35 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 16 37  1  0  0  0  0
 37 10  2  0  0  0  0
 26 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 37 38  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6 38  1  0  0  0  0
 27 26  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  2  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 20  1  0  0  0  0
  5 39  1  0  0  0  0
 20 19  1  0  0  0  0
 39 40  2  0  0  0  0
 19 18  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  0  0  0  0
 41  3  2  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 31 32  1  0  0  0  0
 41 42  1  0  0  0  0
 10 11  1  0  0  0  0
 29 30  1  0  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
 17 16  1  0  0  0  0
 26 59  1  1  0  0  0
 31 64  1  6  0  0  0
 32 65  1  0  0  0  0
 33 66  1  1  0  0  0
 34 67  1  0  0  0  0
 35 68  1  6  0  0  0
 36 69  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 28 60  1  1  0  0  0
 17 51  1  1  0  0  0
 20 54  1  6  0  0  0
 21 55  1  0  0  0  0
 22 56  1  1  0  0  0
 23 57  1  0  0  0  0
 24 58  1  6  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 13 49  1  0  0  0  0
  7 47  1  0  0  0  0
 12 48  1  0  0  0  0
 15 50  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
  4 46  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 42 72  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])=C(O2)C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]1([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(20(34)14(33)8-39-25)42-27-23(37)22(36)21(35)17(7-28)41-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17+,20+,21+,22-,23+,25+,26-,27-/m0/s1

> <INCHI_KEY>
XQDNNTVOWCVCQX-GJNBLSKISA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.30047934526955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2R,3S,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.348803740666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.058522530784133

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.173576530923281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5231988562413132

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.94620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,3S,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9392   -5.1675    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -5.7939    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -5.5585    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -4.6167    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -4.4780    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -3.4665    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -3.7689    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.7102    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.9196    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.3846    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.3201    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -0.4286    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.9296    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.1114    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.3579    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.0560    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.2817    1.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1761   -0.7903    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.6922    2.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -0.7974    0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -0.7223    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.3485    0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2757    0.1559   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.4030    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8114    1.6809   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5628   -1.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    1.1374   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9934   -3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1405    0.4532   -5.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.7342   -4.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.3354   -4.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533    2.1868   -5.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.9058   -3.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643    4.2212   -3.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.9556   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4161    3.3979   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.1984    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.2172    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -5.2847   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -6.2202   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -6.3467   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -7.2742   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.0814    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -5.4389    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -5.5283    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.9741    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -4.7545    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.3542    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.7488    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.9379    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.2061    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -1.5093    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.2383    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.7535    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.5649    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.3078    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    0.0665   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.4174   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.8469   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.2381   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.1726   -5.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.2091   -5.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.4860   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.0513   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.0411   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.3088   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    4.5975   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.7013   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    3.2015   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.1817   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -6.8420   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -7.2030    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 11 13  2  0
 35 36  1  0
 13 14  1  0
 14 16  2  0
 16 37  1  0
 37 10  2  0
 26 35  1  0
 35 33  1  0
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 31 28  1  0
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 37 38  1  0
 10  8  1  0
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  7  6  2  0
  6 38  1  0
 27 26  1  0
 11 12  1  0
  8  9  2  0
 17 24  1  0
 14 15  1  0
 24 22  1  0
  6  5  1  0
 22 20  1  0
  5 39  1  0
 20 19  1  0
 39 40  2  0
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 40 41  1  0
 18 17  1  0
 41  3  2  0
 20 21  1  0
  3  4  1  0
  4  5  2  0
 22 23  1  0
  3  2  1  0
 24 25  1  0
  2  1  1  0
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 10 11  1  0
 29 30  1  0
 28 29  1  0
 26 25  1  0
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 26 59  1  1
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 13 49  1  0
  7 47  1  0
 12 48  1  0
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 40 71  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
 42 72  1  0
 30 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.939  -5.168   3.247  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.045  -5.794   1.973  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.022  -5.559   1.091  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.005  -4.617   1.245  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.004  -4.478   0.264  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.050  -3.466   0.449  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.349  -3.769   0.338  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.337  -2.710   0.584  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.541  -2.920   0.484  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.826  -1.385   0.961  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.692  -0.320   1.215  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.055  -0.429   1.141  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.184   0.930   1.551  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.803   1.111   1.638  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.311   2.358   1.917  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.905   0.056   1.407  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.603   0.282   1.482  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.176  -0.790   2.251  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.591  -0.692   2.358  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.237  -0.797   0.984  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.662  -0.722   1.077  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.740   0.349   0.101  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.276   0.156  -1.221  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.205   0.403   0.056  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.811   1.681  -0.489  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.042   1.563  -1.686  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.869   1.137  -2.757  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.147   0.993  -3.991  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.141   0.453  -5.023  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.753  -0.734  -4.510  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.454   2.335  -4.426  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.253   2.187  -5.600  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.319   2.906  -3.297  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.764   4.221  -3.665  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.539   2.956  -1.985  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.416   3.398  -0.934  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.445  -1.198   1.051  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.563  -2.217   0.779  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.047  -5.285  -0.883  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.068  -6.220  -1.048  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.041  -6.347  -0.065  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.029  -7.274  -0.251  0.00  0.00           O+0
HETATM   43  H   UNK     0       3.040  -4.081   3.157  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.004  -5.439   3.748  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.766  -5.528   3.866  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.963  -3.974   2.119  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.726  -4.755   0.097  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.279  -1.354   0.890  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.876   1.749   1.724  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.054   2.938   2.167  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.800   1.206   2.039  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.941  -1.509   2.997  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.869   0.238   2.868  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.985  -1.754   0.508  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.972  -1.565   1.456  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.143   1.308   0.450  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.241   0.067  -1.095  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.858  -0.417  -0.587  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.774   0.847  -1.517  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.637   0.238  -3.847  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.943   1.173  -5.216  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.649   0.209  -5.970  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.087  -0.486  -3.622  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.343   3.051  -4.664  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.721   3.041  -5.703  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.232   2.309  -3.179  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.149   4.598  -2.847  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.263   3.701  -2.052  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.934   3.201  -0.102  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.701  -5.182  -1.667  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.110  -6.842  -1.937  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.598  -7.203   0.540  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   41    4    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    6   39    4                                                  
CONECT    6    7   38    5                                                  
CONECT    7    8    6   47                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   37    8   11                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   48                                                       
CONECT   13   11   14   49                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   50                                                       
CONECT   16   14   37   17                                                  
CONECT   17   24   18   16   51                                             
CONECT   18   19   17                                                       
CONECT   19   20   18   52   53                                             
CONECT   20   22   19   21   54                                             
CONECT   21   20   55                                                       
CONECT   22   24   20   23   56                                             
CONECT   23   22   57                                                       
CONECT   24   17   22   25   58                                             
CONECT   25   24   26                                                       
CONECT   26   35   27   25   59                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   60                                             
CONECT   29   30   28   61   62                                             
CONECT   30   29   63                                                       
CONECT   31   33   28   32   64                                             
CONECT   32   31   65                                                       
CONECT   33   34   35   31   66                                             
CONECT   34   33   67                                                       
CONECT   35   36   26   33   68                                             
CONECT   36   35   69                                                       
CONECT   37   16   10   38                                                  
CONECT   38   37    6                                                       
CONECT   39    5   40   70                                                  
CONECT   40   39   41   71                                                  
CONECT   41   40    3   42                                                  
CONECT   42   41   72                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    2.9392   -5.1675    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -5.7939    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -5.5585    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -4.6167    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -4.4780    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -3.4665    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -3.7689    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.7102    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.9196    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.3846    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.3201    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -0.4286    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.9296    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.1114    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.3579    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.0560    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.2817    1.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1761   -0.7903    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.6922    2.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -0.7974    0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -0.7223    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.3485    0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2757    0.1559   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.4030    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8114    1.6809   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.5628   -1.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    1.1374   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9934   -3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1405    0.4532   -5.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.7342   -4.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.3354   -4.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533    2.1868   -5.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.9058   -3.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643    4.2212   -3.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.9556   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4161    3.3979   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.1984    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.2172    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -5.2847   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -6.2202   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -6.3467   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -7.2742   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.0814    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -5.4389    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -5.5283    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.9741    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -4.7545    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.3542    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.7488    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.9379    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.2061    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -1.5093    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.2383    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.7535    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.5649    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.3078    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    0.0665   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.4174   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.8469   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.2381   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.1726   -5.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.2091   -5.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.4860   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.0513   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.0411   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.3088   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    4.5975   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    3.7013   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    3.2015   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.1817   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -6.8420   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -7.2030    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 11 13  2  0
 35 36  1  0
 13 14  1  0
 14 16  2  0
 16 37  1  0
 37 10  2  0
 26 35  1  0
 35 33  1  0
 33 31  1  0
 31 28  1  0
 28 27  1  0
 37 38  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
  6 38  1  0
 27 26  1  0
 11 12  1  0
  8  9  2  0
 17 24  1  0
 14 15  1  0
 24 22  1  0
  6  5  1  0
 22 20  1  0
  5 39  1  0
 20 19  1  0
 39 40  2  0
 19 18  1  0
 40 41  1  0
 18 17  1  0
 41  3  2  0
 20 21  1  0
  3  4  1  0
  4  5  2  0
 22 23  1  0
  3  2  1  0
 24 25  1  0
  2  1  1  0
 31 32  1  0
 41 42  1  0
 10 11  1  0
 29 30  1  0
 28 29  1  0
 26 25  1  0
 17 16  1  0
 26 59  1  1
 31 64  1  6
 32 65  1  0
 33 66  1  1
 34 67  1  0
 35 68  1  6
 36 69  1  0
 29 61  1  0
 29 62  1  0
 28 60  1  1
 17 51  1  1
 20 54  1  6
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 13 49  1  0
  7 47  1  0
 12 48  1  0
 15 50  1  0
 39 70  1  0
 40 71  1  0
  4 46  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 42 72  1  0
 30 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Mass

594.5220 Da

Monoisotopic Mass

594.15847 Da

IUPAC Name

8-[(2R,3S,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

8-[(2R,3S,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])=C(O2)C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]1([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(20(34)14(33)8-39-25)42-27-23(37)22(36)21(35)17(7-28)41-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17+,20+,21+,22-,23+,25+,26-,27-/m0/s1

InChI Key

XQDNNTVOWCVCQX-GJNBLSKISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scleranthus uncinatus	JEOL database	Yayli, N., et al, Phytochemistry 58, 607 (2001)

Chemical Taxonomy

Classification

Not classified

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	-0.33	ALOGPS
logP	-1.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.95 m³·mol⁻¹	ChemAxon
Polarizability	56.3 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Yayli, N., et al. (2001). Yayli, N., et al, Phytochemistry 58, 607 (2001) . Phytochem..

Showing NP-Card for 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+ (NP0031470)

MOL for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

3D MOL for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

3D SDF for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

3D-SDF for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

PDB for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

3D PDB for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

SMILES for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

INCHI for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

Structure for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)

3D Structure for NP0031470 ( 5,7,4'-trihydroxy-3'-methoxyflavone-8-C-beta-D-xylopyranoside-2''-O-gluc+)