NP-MRD: Showing NP-Card for 3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid (NP0297094)

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Record Information

Version

2.0

Created at

2022-09-10 07:06:42 UTC

Updated at

2022-09-10 07:06:42 UTC

NP-MRD ID

NP0297094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

Description

Luteolin 7-O-[2-(beta-D-apiofuranosyl)-4-(beta-D-glucopyranosyl)-6-malonyl]-beta-D-glucopyranoside 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. Based on a literature review very few articles have been published on Luteolin 7-O-[2-(beta-D-apiofuranosyl)-4-(beta-D-glucopyranosyl)-6-malonyl]-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209062D          

 57 62  0  0  1  0            999 V2000
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   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   -4.9500    0.0000 O   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   -3.7125    0.0000 C   0  0  1  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
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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
    2.1434   -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
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   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
    5.0013   -3.7125    0.0000 O   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
    2.8579   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  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   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2296   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -3.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0686   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
 32 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -2.2256   -0.1328    5.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.2142    6.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -1.2966    7.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.4047    5.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -2.0686    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -1.1033    3.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.7573    3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -2.5046    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.1001    1.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943   -0.8763    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    0.1873    1.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9884   -0.2041    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.0136    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.6848    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.8821    2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    0.3918    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.5517    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    1.1789    3.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    0.0154    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.6626    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -1.2288   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2522   -1.1508   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1757   -1.7098   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -2.3745   -2.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999   -2.9301   -3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184   -2.4650   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -3.1147   -4.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142   -1.8900   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.7932   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -0.2965    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.4769    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1256    0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0562    2.4342    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    3.3586    0.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5879    4.0256    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    5.0880    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    5.4218   -0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2297    4.9619   -2.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    6.8683   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    7.3532    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    4.5287   -0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0633    4.2209   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.7095   -0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5340    1.1786   -1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -0.8034   -0.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6159   -1.2912   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -2.1506   -1.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2730   -1.4889   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.4857   -2.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2623   -0.4618   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    0.8352   -2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -2.8049   -2.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2340   -3.6698   -3.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -3.5059   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0741   -2.9550    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -3.5007   -1.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0168   -4.1923   -2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.5424    8.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -2.7644    5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -3.2439    5.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -3.2152    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -2.6795    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -0.3434    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.8031    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    1.0932    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.4221    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    0.1533    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244   -0.6424    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2417   -1.6580   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4132   -3.4078   -4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -3.5520   -4.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -1.9770   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.0095   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.2822   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    2.8889   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    5.9558    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    4.8383   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    4.6536   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    7.4647   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    6.9021   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    8.1923    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    5.0456    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    5.0627   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    1.1316    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.7395   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -1.1846   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -2.2746   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -1.1924   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.6682   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -0.5230   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362    1.4975   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   -2.5907   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -3.4444   -4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -4.5571   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131   -3.5873    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -4.0884   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -3.9310   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 49  1  0
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
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  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 29 30  1  0
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 11 32  1  0
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 37 38  1  6
 37 39  1  0
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 32 43  1  0
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 31 13  1  0
 28 21  1  0
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 30 16  1  0
 51 91  1  0
 50 89  1  0
 50 90  1  0
 49 88  1  6
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 45 86  1  6
  9 63  1  1
  8 61  1  0
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  4 60  1  0
  3 58  1  0
 11 64  1  1
 14 65  1  0
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 31 73  1  0
 22 68  1  0
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 25 70  1  0
 27 71  1  0
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 32 74  1  6
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 39 79  1  0
 39 80  1  0
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 41 82  1  1
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 43 84  1  1
 44 85  1  0
 56 96  1  1
 57 97  1  0
 54 94  1  1
 55 95  1  0
 52 92  1  1
 53 93  1  0
M  END


  Mrv1652309102209062D          

 57 62  0  0  1  0            999 V2000
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    2.1434   -5.3625    0.0000 C   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   -4.9500    0.0000 O   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   -3.7125    0.0000 C   0  0  1  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
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.1434   -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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   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
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   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
    5.0013   -3.7125    0.0000 O   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
    2.8579   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  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   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2296   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -3.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0686   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
 32 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0297094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O22/c36-9-21-25(44)26(45)27(46)32(54-21)56-29-22(10-50-24(43)8-23(41)42)55-33(30(28(29)47)57-34-31(48)35(49,11-37)12-51-34)52-14-2-3-15-17(39)7-19(53-20(15)6-14)13-1-4-16(38)18(40)5-13/h1-7,21-22,25-34,36-38,40,44-49H,8-12H2,(H,41,42)/t21-,22-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
IXIUGZNEQZODCY-PVJLXDPGSA-N

> <FORMULA>
C35H40O22

> <MOLECULAR_WEIGHT>
812.683

> <EXACT_MASS>
812.201122928

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.16161344573479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
-2.9253598089999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.703172075757697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3019711622573737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216252359054

> <JCHEM_POLAR_SURFACE_AREA>
347.58000000000004

> <JCHEM_REFRACTIVITY>
179.63740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.162  -6.922   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.668  -7.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.438  -5.908   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.684  -6.813   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.469  -4.764   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.993  -3.299   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.408  -4.764   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.728  -3.257   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   20   30                                                       
CONECT   30   29   16   31                                                  
CONECT   31   30   13                                                       
CONECT   32   11   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   34   42                                                  
CONECT   42   41                                                            
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    9   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
Luteolin 7-O-[2-(b-D-apiofuranosyl)-4-(b-D-glucopyranosyl)-6-malonyl]-b-D-glucopyranoside	Generator
Luteolin 7-O-[2-(β-D-apiofuranosyl)-4-(β-D-glucopyranosyl)-6-malonyl]-β-D-glucopyranoside	Generator

Chemical Formula

C₃₅H₄₀O₂₂

Average Mass

812.6830 Da

Monoisotopic Mass

812.20112 Da

IUPAC Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H40O22/c36-9-21-25(44)26(45)27(46)32(54-21)56-29-22(10-50-24(43)8-23(41)42)55-33(30(28(29)47)57-34-31(48)35(49,11-37)12-51-34)52-14-2-3-15-17(39)7-19(53-20(15)6-14)13-1-4-16(38)18(40)5-13/h1-7,21-22,25-34,36-38,40,44-49H,8-12H2,(H,41,42)/t21-,22-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35-/m1/s1

InChI Key

IXIUGZNEQZODCY-PVJLXDPGSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-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-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Oxolane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Acetal
Primary alcohol
Organic oxide
Carbonyl group
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	-2.9	ChemAxon
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	347.58 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179.64 m³·mol⁻¹	ChemAxon
Polarizability	77.16 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

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

101260574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid (NP0297094)

MOL for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D MOL for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D SDF for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D-SDF for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

PDB for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D PDB for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

SMILES for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

INCHI for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

Structure for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D Structure for NP0297094 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid)