NP-MRD: Showing NP-Card for 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one (NP0158891)

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Record Information

Version

2.0

Created at

2022-09-02 16:33:19 UTC

Updated at

2022-09-02 16:33:19 UTC

NP-MRD ID

NP0158891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

Description

5-Hydroxy-2-(4-hydroxyphenyl)-3-{[(1S,2R,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one is found in Actinidia kolomikta. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1S,2R,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218332D          

 53 57  0  0  1  0            999 V2000
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2295    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 O   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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  1  0  0  0
 13 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  2  0  0  0  0
  6 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    8.7994    0.0092    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1762    1.4567    1.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1365    2.1803    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6211    1.6697   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4938    2.4027   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.8780   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.7127   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    2.2743   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    3.1405   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.9702   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.4872   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.1920   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.8450   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -1.2575   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.9540    0.8494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5350   -2.1339    1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.1365    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0365    0.0570    1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -0.6279   -0.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5163   -0.8811   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -1.7405   -0.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4119   -2.9548   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.9169   -1.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5977   -2.2772   -2.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -0.7127   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -0.3500   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868    0.7712   -0.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0568    1.7328    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835    2.9145    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5927    3.4840   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2334    2.7305    0.7738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4336    2.8736    2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8350    1.4666    0.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6224    1.7006   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8742    0.3429    0.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3817   -0.5955   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.6365    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -3.0176    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -3.6172    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -4.9191    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -5.7001    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -7.0403    1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -5.1334    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -3.7909    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -1.1126    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.1143   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.6191   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7047    1.7212   -1.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8280    0.4072   -1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792    2.2328   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0038    2.0341   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3886    1.5168    0.6603 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3569    2.2849    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715   -0.6220    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391   -0.1772    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673   -0.4593    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    1.8145    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782    0.5949    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    3.7161   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.1184   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.4514    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -2.0588    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.9086    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    0.1189    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    0.2527   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -1.7329   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -1.5580    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -3.6317    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -2.8008   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -3.2275   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.1249   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319   -1.0247   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939    1.1238   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3552    3.6391    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3302    3.1466   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    3.2744   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541    4.6158   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7986    3.5818    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8455    3.5980    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5781    1.1296    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1321    1.5585   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7336   -0.2012    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1867   -0.2498   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -2.9780    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -5.3803    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -7.7777    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -5.7224    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -3.4305   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.0869    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4083    2.3612   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    0.1077   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    3.3235   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680    1.6899   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8105    0.5231    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0799    3.2232    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
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  2 57  1  1
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  1 56  1  0
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 39 84  1  0
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 44 88  1  0
 35 82  1  1
 36 83  1  0
 33 80  1  1
 34 81  1  0
 31 78  1  6
 32 79  1  0
M  END


  Mrv1652309022218332D          

 53 57  0  0  1  0            999 V2000
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2295    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 O   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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  1  0  0  0
 13 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  2  0  0  0  0
  6 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0158891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O20/c1-10-19(37)23(41)27(45)32(49-10)48-9-16(36)21(39)25(43)26(44)31(47)53-30-22(40)18-15(35)7-14(51-33-28(46)24(42)20(38)11(2)50-33)8-17(18)52-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,16,19-21,23-28,31-39,41-47H,9H2,1-2H3/t10-,11-,16+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31-,32+,33-/m0/s1

> <INCHI_KEY>
XLCCNEVGWRVHDO-BCAGHRJZSA-N

> <FORMULA>
C33H42O20

> <MOLECULAR_WEIGHT>
758.679

> <EXACT_MASS>
758.226943752

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.47903103195398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1S,2R,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-2.948057352333332

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.555963057677172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083343531972769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
335.44

> <JCHEM_REFRACTIVITY>
172.27499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1S,2R,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.428   2.604   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336   2.310   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  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.004   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   46                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35                                                            
CONECT   37   13   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   37   46                                                       
CONECT   46   45   10   47                                                  
CONECT   47   46    6                                                       
CONECT   48    4   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₂₀

Average Mass

758.6790 Da

Monoisotopic Mass

758.22694 Da

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1S,2R,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H42O20/c1-10-19(37)23(41)27(45)32(49-10)48-9-16(36)21(39)25(43)26(44)31(47)53-30-22(40)18-15(35)7-14(51-33-28(46)24(42)20(38)11(2)50-33)8-17(18)52-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,16,19-21,23-28,31-39,41-47H,9H2,1-2H3/t10-,11-,16+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31-,32+,33-/m0/s1

InChI Key

XLCCNEVGWRVHDO-BCAGHRJZSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia kolomikta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Fatty alcohol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Hemiacetal
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.48	ALOGPS
logP	-2.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	335.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.28 m³·mol⁻¹	ChemAxon
Polarizability	73.48 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

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

162926999

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one (NP0158891)

MOL for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

PDB for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

SMILES for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

INCHI for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

Structure for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0158891 (5-hydroxy-2-(4-hydroxyphenyl)-3-{[(1s,2r,3s,4r,5r)-1,2,3,4,5-pentahydroxy-6-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexyl]oxy}-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)