NP-MRD: Showing NP-Card for (3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate (NP0205076)

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Record Information

Version

2.0

Created at

2022-09-05 00:54:22 UTC

Updated at

2022-09-05 00:54:22 UTC

NP-MRD ID

NP0205076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

Description

Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 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. Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside has been detected, but not quantified in, herbs and spices. (3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate is found in Trigonella foenum-graecum. This could make kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061309382D          

 57 62  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    3.5724    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36  8  1  0  0  0  0
 37  9  1  0  0  0  0
 38 11  2  0  0  0  0
 39 13  1  0  0  0  0
 40 15  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 10  1  0  0  0  0
 50 11  1  0  0  0  0
 51 14  1  0  0  0  0
 51 33  1  0  0  0  0
 52 16  1  0  0  0  0
 52 30  1  0  0  0  0
 53 17  1  0  0  0  0
 53 33  1  0  0  0  0
 54 18  1  0  0  0  0
 54 34  1  0  0  0  0
 55 19  1  0  0  0  0
 55 35  1  0  0  0  0
 56 31  1  0  0  0  0
 56 35  1  0  0  0  0
 57 32  1  0  0  0  0
 57 34  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -0.2773    4.7869   -2.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    4.2847   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    4.4504   -3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    3.6645   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    3.1670   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    2.0862   -2.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0211    1.0389   -2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.3560   -1.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0592   -0.7407   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.6350   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.6469   -2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.7903   -3.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.1953   -3.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.3211   -5.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -1.0186   -6.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.1418   -7.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.6103   -5.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.4895   -4.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.5188   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.3853   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.2571   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.1121    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    0.0107    0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    0.1785    1.8798 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9810   -0.9137    2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -0.8665    1.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8235   -2.1786    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9105   -2.1145    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    0.2413    1.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5557    0.8014    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712    1.3435    2.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1125    1.0118    3.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    1.4683    1.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1501    2.4750    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.0986    1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -0.2245    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -0.2014    2.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.3665    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.4945    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.4869    1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -0.0649   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5455    0.1696    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -0.9456    1.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7025   -1.1530    2.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -2.4645    2.6822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5404   -2.9028    3.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -2.1131    4.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -2.6607    3.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6072   -3.0063    4.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -1.3653    3.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9925   -1.6304    4.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -0.8963    2.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6712    0.3337    2.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.3425   -1.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6171    0.3013   -0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167    1.7041   -2.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8790    2.6934   -1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    5.8361   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    4.2350   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    4.8413   -4.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    2.8581   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673    4.0424   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    2.5472   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    1.1450   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -1.4751   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -1.6456   -5.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.4123   -8.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.3848   -6.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.1747   -4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -0.2704   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    0.2484    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294   -0.7324    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -2.2884    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -3.0200    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -3.0055    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8158   -0.1745    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.0794    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    2.3113    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936    1.7594    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    1.6284    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    3.1833    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    0.0123    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -0.2668    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.2031   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -1.8807    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -3.1097    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -3.0349    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -3.9365    3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -2.2610    4.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214   -3.4475    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -3.9120    5.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.6045    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425   -0.9896    4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -1.6181    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    0.9563    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -0.3709   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55 97  1  0
 56 98  1  6
 57 99  1  0
M  END


  Mrv0541 05061309382D          

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 35 32  1  0  0  0  0
 36  8  1  0  0  0  0
 37  9  1  0  0  0  0
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 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
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 50 10  1  0  0  0  0
 50 11  1  0  0  0  0
 51 14  1  0  0  0  0
 51 33  1  0  0  0  0
 52 16  1  0  0  0  0
 52 30  1  0  0  0  0
 53 17  1  0  0  0  0
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 55 19  1  0  0  0  0
 55 35  1  0  0  0  0
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 56 35  1  0  0  0  0
 57 32  1  0  0  0  0
 57 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

> <INCHI_KEY>
DQCLINUMJUZKAR-UHFFFAOYSA-N

> <FORMULA>
C35H42O22

> <MOLECULAR_WEIGHT>
814.6948

> <EXACT_MASS>
814.216773028

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5313258318022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.439048303

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738006136721205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102009164298474

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493997181648687

> <JCHEM_POLAR_SURFACE_AREA>
350.7400000000001

> <JCHEM_REFRACTIVITY>
181.00380000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   16                                                       
CONECT    8   17   36                                                       
CONECT    9   18   37                                                       
CONECT   10   19   50                                                       
CONECT   11    1   38   50                                                  
CONECT   12    2    3   30                                                  
CONECT   13    4    5   39                                                  
CONECT   14    6    7   51                                                  
CONECT   15    6   20   40                                                  
CONECT   16    7   20   52                                                  
CONECT   17    8   21   53                                                  
CONECT   18    9   22   54                                                  
CONECT   19   10   23   55                                                  
CONECT   20   15   16   24                                                  
CONECT   21   17   25   41                                                  
CONECT   22   18   26   42                                                  
CONECT   23   19   27   43                                                  
CONECT   24   20   31   44                                                  
CONECT   25   21   28   45                                                  
CONECT   26   22   29   46                                                  
CONECT   27   23   32   47                                                  
CONECT   28   25   33   48                                                  
CONECT   29   26   34   49                                                  
CONECT   30   12   31   52                                                  
CONECT   31   24   30   56                                                  
CONECT   32   27   35   57                                                  
CONECT   33   28   51   53                                                  
CONECT   34   29   54   57                                                  
CONECT   35   32   55   56                                                  
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   10   11                                                       
CONECT   51   14   33                                                       
CONECT   52   16   30                                                       
CONECT   53   17   33                                                       
CONECT   54   18   34                                                       
CONECT   55   19   35                                                       
CONECT   56   31   35                                                       
CONECT   57   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₂

Average Mass

814.6948 Da

Monoisotopic Mass

814.21677 Da

IUPAC Name

(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

InChI Key

DQCLINUMJUZKAR-UHFFFAOYSA-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
Trigonella foenum-graecum	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-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
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	-0.53	ALOGPS
logP	-3.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181 m³·mol⁻¹	ChemAxon
Polarizability	77.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037208

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016214

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

74978135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate (NP0205076)

MOL for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

3D MOL for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

3D SDF for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

3D-SDF for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

PDB for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

3D PDB for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

SMILES for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

INCHI for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

Structure for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)

3D Structure for NP0205076 ((3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate)