NP-MRD: Showing NP-Card for 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one (NP0194021)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 11:35:59 UTC

Updated at

2022-09-04 11:36:00 UTC

NP-MRD ID

NP0194021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(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. 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one is found in Cephalocereus senilis and Styphnolobium japonicum. 3-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310051710552D          

 63 69  0  0  0  0            999 V2000
   -0.7145   -6.1875    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   -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
    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
   -0.7145   -5.3625    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    0.0000    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -4.9500    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
    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
   -1.4289   -4.1250    0.0000 C   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
    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
   -0.7145   -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
   -0.0000   -4.1250    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
    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
    5.0013   -5.3625    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
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.1434   -3.7125    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    1.4289    0.0000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 13  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  2  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 35  1  0  0  0  0
 40  9  1  0  0  0  0
 41 14  1  0  0  0  0
 42 16  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  2  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 10  1  0  0  0  0
 55 36  1  0  0  0  0
 56 11  1  0  0  0  0
 56 36  1  0  0  0  0
 57 12  1  0  0  0  0
 57 37  1  0  0  0  0
 58 15  1  0  0  0  0
 58 37  1  0  0  0  0
 59 17  1  0  0  0  0
 59 33  1  0  0  0  0
 60 18  1  0  0  0  0
 60 38  1  0  0  0  0
 61 19  1  0  0  0  0
 61 39  1  0  0  0  0
 62 34  1  0  0  0  0
 62 39  1  0  0  0  0
 63 35  1  0  0  0  0
 63 38  1  0  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
    8.8173    3.5138   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521    2.9807   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2197    3.2614   -0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    2.6073    0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6500    3.0993    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    2.4338    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    3.0803    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    2.4411    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    3.0941    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    1.1801    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    0.5197    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    1.0566    1.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.7761    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.3508    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -1.0989   -0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1117    0.2177   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.2511    0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5411    1.5797    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    2.6274    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    3.0617   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2764    2.8690   -1.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.8333   -2.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3515    3.1572   -2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.7989   -1.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3873    5.7757   -1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    5.4844   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9190    6.3410   -1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    4.4841   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1810    4.7399   -0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -0.3685   -0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1608    0.5800   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.4234   -0.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6593   -0.9820   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -2.0985   -0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0458   -2.6752    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -4.0171    0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7687   -4.1503    0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020   -5.3950    1.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5328   -5.6620    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940   -4.7403    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -6.4774    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8418   -7.7064    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -6.3273    1.6018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0418   -7.2056    1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -4.8780    1.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1381   -4.3978    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.3600    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -2.6823   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -3.0826   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -4.3149   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -5.2489   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -6.5150   -2.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -4.8844   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.6170   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.6746    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.5155    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    1.1846    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    2.8049    1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7274    1.7004    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    3.9994    1.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6143    4.3578    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    3.6941    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619    4.8155   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1553    4.4103   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    2.7818   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.8813   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7421    1.8848   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    1.5076    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    4.0724    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    4.0245    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -0.9743   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.4362    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    1.7697    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.4183    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    2.4477   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    4.4113   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    2.1773   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1324    2.9860   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820    3.8199   -3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185    4.3150   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198    5.9830   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    6.1010    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    7.2247   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    4.6103    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    4.0869   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -0.7634    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    0.1570   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -2.2450   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -0.8726   -2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -2.8981   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -4.3072   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -5.5239    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698   -6.7151    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477   -5.5444   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8226   -4.2349    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -6.2863   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -8.2230    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -6.5530    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -7.2155    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -4.9561    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -3.6317    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -2.3540   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -4.6000   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -7.2956   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -5.6035   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -3.3725    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.6461    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    2.9631    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    0.8466    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    4.8356    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555    4.6648    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2953    2.9699    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    5.5780    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 47  2  0
 47 55  1  0
 55 56  1  0
 56 57  2  0
 57  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 62  1  0
 62 63  1  0
 62 60  1  0
 60 61  1  0
 60 58  1  0
 58 59  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 15 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 32  1  0
 32 33  1  0
 32 30  1  0
 30 31  1  0
 20 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 30 17  1  0
 11 13  1  0
 54 48  1  0
 45 36  1  0
 10 56  1  0
 58  4  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 22 76  1  6
 20 75  1  6
 18 73  1  0
 18 74  1  0
 17 72  1  1
 15 71  1  6
 57107  1  0
  4 68  1  6
  2 67  1  6
  1 64  1  0
  1 65  1  0
  1 66  1  0
 62112  1  1
 63113  1  0
 60110  1  6
 61111  1  0
 58108  1  1
 59109  1  0
  7 69  1  0
  9 70  1  0
 49102  1  0
 50103  1  0
 52104  1  0
 53105  1  0
 54106  1  0
 34 90  1  6
 36 91  1  6
 38 92  1  1
 39 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  6
 42 97  1  0
 43 98  1  1
 44 99  1  0
 45100  1  6
 46101  1  0
 32 88  1  6
 33 89  1  0
 30 86  1  1
 31 87  1  0
 28 84  1  1
 29 85  1  0
 26 82  1  1
 27 83  1  0
 24 80  1  1
 25 81  1  0
M  END


  Mrv1652310051710552D          

 63 69  0  0  0  0            999 V2000
   -0.7145   -6.1875    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   -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
    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
   -0.7145   -5.3625    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    0.0000    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -4.9500    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
    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
   -1.4289   -4.1250    0.0000 C   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
    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
   -0.7145   -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
   -0.0000   -4.1250    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
    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
    5.0013   -5.3625    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
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.1434   -3.7125    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    1.4289    0.0000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 13  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  2  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 35  1  0  0  0  0
 40  9  1  0  0  0  0
 41 14  1  0  0  0  0
 42 16  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  2  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 10  1  0  0  0  0
 55 36  1  0  0  0  0
 56 11  1  0  0  0  0
 56 36  1  0  0  0  0
 57 12  1  0  0  0  0
 57 37  1  0  0  0  0
 58 15  1  0  0  0  0
 58 37  1  0  0  0  0
 59 17  1  0  0  0  0
 59 33  1  0  0  0  0
 60 18  1  0  0  0  0
 60 38  1  0  0  0  0
 61 19  1  0  0  0  0
 61 39  1  0  0  0  0
 62 34  1  0  0  0  0
 62 39  1  0  0  0  0
 63 35  1  0  0  0  0
 63 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)29(51)35(63-38-32(54)28(50)23(45)18(9-40)60-38)39(61-19)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-32,35-46,48-54H,9-10H2,1-2H3

> <INCHI_KEY>
CGBWBDPNSXERKW-UHFFFAOYSA-N

> <FORMULA>
C39H50O24

> <MOLECULAR_WEIGHT>
902.805

> <EXACT_MASS>
902.26920249

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
87.12963315537033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-3.557189425666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556721654788126

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083346861326189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
383.3600000000002

> <JCHEM_REFRACTIVITY>
201.17820000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   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  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -6.930   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      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7   15   16                                                       
CONECT    8   15   17                                                       
CONECT    9   18   40                                                       
CONECT   10   19   55                                                       
CONECT   11    1   21   56                                                  
CONECT   12    2   22   57                                                  
CONECT   13    3    4   33                                                  
CONECT   14    5    6   41                                                  
CONECT   15    7    8   58                                                  
CONECT   16    7   20   42                                                  
CONECT   17    8   20   59                                                  
CONECT   18    9   23   60                                                  
CONECT   19   10   24   61                                                  
CONECT   20   16   17   25                                                  
CONECT   21   11   26   43                                                  
CONECT   22   12   27   44                                                  
CONECT   23   18   28   45                                                  
CONECT   24   19   29   46                                                  
CONECT   25   20   34   47                                                  
CONECT   26   21   30   48                                                  
CONECT   27   22   31   49                                                  
CONECT   28   23   32   50                                                  
CONECT   29   24   35   51                                                  
CONECT   30   26   36   52                                                  
CONECT   31   27   37   53                                                  
CONECT   32   28   38   54                                                  
CONECT   33   13   34   59                                                  
CONECT   34   25   33   62                                                  
CONECT   35   29   39   63                                                  
CONECT   36   30   55   56                                                  
CONECT   37   31   57   58                                                  
CONECT   38   32   60   63                                                  
CONECT   39   35   61   62                                                  
CONECT   40    9                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   10   36                                                       
CONECT   56   11   36                                                       
CONECT   57   12   37                                                       
CONECT   58   15   37                                                       
CONECT   59   17   33                                                       
CONECT   60   18   38                                                       
CONECT   61   19   39                                                       
CONECT   62   34   39                                                       
CONECT   63   35   38                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₂₄

Average Mass

902.8050 Da

Monoisotopic Mass

902.26920 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)29(51)35(63-38-32(54)28(50)23(45)18(9-40)60-38)39(61-19)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-32,35-46,48-54H,9-10H2,1-2H3

InChI Key

CGBWBDPNSXERKW-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
Cephalocereus senilis	LOTUS Database	35616633
Styphnolobium japonicum	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

Oligosaccharide
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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
logP	-0.46	ALOGPS
logP	-3.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.18 m³·mol⁻¹	ChemAxon
Polarizability	87.13 Å³	ChemAxon
Number of Rings	7	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

HMDB0149653

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

74977998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one (NP0194021)

MOL for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D MOL for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D SDF for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D-SDF for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

PDB for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D PDB for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

SMILES for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

INCHI for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

Structure for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D Structure for NP0194021 (3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)