NP-MRD: Showing NP-Card for 5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside (NP0137720)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:04:53 UTC

Updated at

2022-05-31 16:04:53 UTC

NP-MRD ID

NP0137720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside

Description

942626-75-7 Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 942626-75-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218042D          

 42 45  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 H   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
   -1.4289    3.3000    0.0000 C   0  0  0  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
   -0.7145    2.0625    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 H   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
    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    3.5724   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   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
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   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
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 24 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  END

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    7.1267    4.0479    2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    3.6118    2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    2.4119    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    1.5384    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715    0.3406    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    0.0101    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -1.1741   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -2.0754   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    0.8776    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.4912    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    1.2867    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.9229    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.6381    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.2919   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.7080   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    0.1351   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -0.0111   -0.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1334    1.1002   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    1.2689   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8014    2.5227   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    2.8059   -1.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    1.5260    0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8838    0.4757    0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    1.4097    1.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8738    2.3028    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.0100    1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3110   -0.9374    1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -1.9096   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -2.6771   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -3.8916   -1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -4.4123   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -2.2865   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -3.0516   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -3.9704   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.0621   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.6466   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    2.0670    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672    5.1504    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436    3.5903    3.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    3.8331    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    1.8165    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.3597    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.6204   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -3.0244   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -2.3353    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    2.2381    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -0.9557   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    0.4323   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012    2.4459   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    3.3568   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325    2.0215   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    2.5121    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829    0.5789    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.5995    2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.6996    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.2605    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.4314    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -2.2394   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -4.0835   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -5.5267   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -4.2663   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -3.4225    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -4.6392   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -4.5809   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.7754    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 14  2  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  2  0
 10 36  1  0
 10  9  1  0
  9  6  2  0
  6  7  1  0
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 37  2  0
 17 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 19  1  0
 14 15  1  0
 37  9  1  0
 36 35  1  0
 19 48  1  6
 20 49  1  0
 20 50  1  0
 21 51  1  0
 17 47  1  6
 28 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 11 46  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  5 42  1  0
  4 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 37 65  1  0
 26 56  1  1
 27 57  1  0
 24 54  1  1
 25 55  1  0
 22 52  1  6
 23 53  1  0
M  END


  Mrv1652305312218042D          

 42 45  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 H   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
   -1.4289    3.3000    0.0000 C   0  0  0  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
   -0.7145    2.0625    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 H   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
    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    3.5724   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   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
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   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
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 24 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0137720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)OC([H])(OC2=CC(OC)=C(OC)C3=C2C(=O)C=C(O3)C2=C(OC)C=CC(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O12/c1-31-11-5-6-14(32-2)12(7-11)15-8-13(27)19-16(9-17(33-3)23(34-4)24(19)35-15)36-25-22(30)21(29)20(28)18(10-26)37-25/h5-9,18,20-22,25-26,28-30H,10H2,1-4H3/t18-,20-,21+,22-,25?/m1/s1

> <INCHI_KEY>
DQPWNQUJEGIJPF-NGYQBPMGSA-N

> <FORMULA>
C25H28O12

> <MOLECULAR_WEIGHT>
520.487

> <EXACT_MASS>
520.158076342

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.70059613021414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.2349333789999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.177134601009413

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197909742257083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463096186

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
126.94930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   40                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   34                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   23                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   17                                                       
CONECT   24   22   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   24                                                       
CONECT   34    6   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37    2   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₂

Average Mass

520.4870 Da

Monoisotopic Mass

520.15808 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

942626-75-7

SMILES

[H][C@]1(CO)OC([H])(OC2=CC(OC)=C(OC)C3=C2C(=O)C=C(O3)C2=C(OC)C=CC(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C25H28O12/c1-31-11-5-6-14(32-2)12(7-11)15-8-13(27)19-16(9-17(33-3)23(34-4)24(19)35-15)36-25-22(30)21(29)20(28)18(10-26)37-25/h5-9,18,20-22,25-26,28-30H,10H2,1-4H3/t18-,20-,21+,22-,25?/m1/s1

InChI Key

DQPWNQUJEGIJPF-NGYQBPMGSA-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 o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-5-o-glycoside
2p-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
P-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

29365155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73554078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside (NP0137720)

MOL for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

3D MOL for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

3D SDF for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

3D-SDF for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

PDB for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

3D PDB for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

SMILES for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

INCHI for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

Structure for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)

3D Structure for NP0137720 (5-Hydroxy-7,8,2',5'-tetramethoxyflavone 5-O-glucoside)