NP-MRD: Showing NP-Card for {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0304905)

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Record Information

Version

2.0

Created at

2022-09-10 20:19:26 UTC

Updated at

2022-09-10 20:19:26 UTC

NP-MRD ID

NP0304905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

{6-[(2-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Thevetia peruviana. {6-[(2-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516112D          

 69 75  0  0  0  0            999 V2000
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  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
   -3.5724   -5.3625    0.0000 O   0  0  0  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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -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  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
    0.7145   -3.7125    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
    2.1434   -3.7125    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
    0.0000   -2.4750    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -3.5724   -2.8875    0.0000 C   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
   -3.5724   -3.7125    0.0000 C   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
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   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
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   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
   -7.1447   -2.4750    0.0000 O   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
   -7.1447   -4.1250    0.0000 O   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
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 53 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  2  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
   -8.2824   -2.4848    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692   -1.8526   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007   -0.7851   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896   -0.0243   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636    1.0856   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    1.8742   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    1.3881    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.1892    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    3.2749    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    1.7499    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.5094    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    2.1217    1.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4981    0.7180    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    0.0827    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1359   -0.8991    1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -2.1869    1.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0619   -2.6312    0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1102   -2.0274   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -2.3931   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -3.2526   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -3.9161   -3.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -3.6369   -2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -4.3600   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -5.4445   -3.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -6.1916   -3.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -5.7569   -4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -5.0163   -3.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -3.5217   -4.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -3.0266   -4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -3.3871   -5.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -2.8779   -5.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -3.2691   -6.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -1.9962   -4.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -1.6270   -3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313   -0.7465   -2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -2.1495   -3.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -1.8205   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -1.0340   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1900    1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -3.1334    2.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4382   -2.8964    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -2.9385    2.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -3.1295    2.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1108   -2.1419    3.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -3.1054    2.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2480   -2.6914    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    0.9166   -0.0127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4620    0.6919   -1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.3529    0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887    2.9993   -0.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    2.7927    1.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5778    2.3999    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.2548    2.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5652    4.0826    3.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    5.2768    3.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9239    6.3678    4.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    7.5649    3.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    5.0934    3.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9226    6.1340    2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    3.8249    2.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2557    3.4767    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    2.6845    2.6587 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4110    2.1189    3.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657    1.4538   -2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9277    0.7501   -2.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4518    1.0709   -4.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    2.1559   -4.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288   -0.3638   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289   -1.1023   -2.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   -1.7818    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4438   -3.2240    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2088   -3.0835    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -0.3393    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    2.8608   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69119  1  0
M  END


  Mrv1533004171516112D          

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M  END
> <DATABASE_ID>
NP0304905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3C(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)62-15-26-39(67-42-36(58)33(55)30(52)24(13-45)64-42)35(57)37(59)43(66-26)69-41-34(56)31(53)25(14-46)65-44(41)68-40-32(54)28-20(49)11-19(48)12-21(28)63-38(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-31,33-37,39,41-49,51-53,55-59H,13-15H2,1-2H3

> <INCHI_KEY>
JYMWHEXNQLEKST-UHFFFAOYSA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.859

> <EXACT_MASS>
978.26411711

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.89932819718595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.9679584006666653

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.853976948041581

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371820747298768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685508184867177

> <JCHEM_POLAR_SURFACE_AREA>
389.4300000000001

> <JCHEM_REFRACTIVITY>
226.59619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
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HETATM   48  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
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CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   27   39                                                  
CONECT   39   38                                                            
CONECT   40   28   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   14   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   12   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   53   63                                                  
CONECT   63   62                                                            
CONECT   64    5   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65    3   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₄H₅₀O₂₅

Average Mass

978.8590 Da

Monoisotopic Mass

978.26412 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3C(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)62-15-26-39(67-42-36(58)33(55)30(52)24(13-45)64-42)35(57)37(59)43(66-26)69-41-34(56)31(53)25(14-46)65-44(41)68-40-32(54)28-20(49)11-19(48)12-21(28)63-38(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-31,33-37,39,41-49,51-53,55-59H,13-15H2,1-2H3

InChI Key

JYMWHEXNQLEKST-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
Thevetia peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Carboxylic acid derivative
Ether
Alcohol
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	1.07	ALOGPS
logP	-0.97	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	389.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	226.6 m³·mol⁻¹	ChemAxon
Polarizability	94.9 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

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

74978000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0304905)

MOL for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0304905 ({6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)