NP-MRD: Showing NP-Card for (2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0201176)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 20:10:20 UTC

Updated at

2022-09-04 20:10:20 UTC

NP-MRD ID

NP0201176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

(2S)-2-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. (2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Viscum album. Based on a literature review very few articles have been published on (2S)-2-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222102D          

 55 60  0  0  1  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.8579    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -1.6500    0.0000 C   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
    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
    0.0000   -0.0000    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  2  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 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    0.8250    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2309    3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    2.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1179    3.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    2.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    2.1394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0699    1.3325    0.0000 O   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
    2.1434   -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
   -4.2868    0.8250    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    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
  5  6  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
 23 45  1  0  0  0  0
 45 46  2  0  0  0  0
 20 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   13.1281    2.1567   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077    1.0153   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0677    0.6064   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    1.1631   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    0.7908    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    1.1810   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    2.0828   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    2.1112   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    3.0026   -1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    0.9131   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.7396   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    0.8090   -2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.7280   -3.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    0.8284   -4.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.5112   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.4020   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.4991   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.1785   -0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    0.5707   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3292   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.5292   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.4585   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.9565    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451   -2.5623    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291   -2.0667    1.6357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6234   -3.1272    2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -3.9847    0.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8267   -5.0093    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133   -5.5939   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107   -3.1968   -0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0997   -3.8827   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7675   -1.8555    0.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1936   -1.1827   -0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320   -1.0579    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0807    0.0035    1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332    1.2093    1.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8543    1.7899    2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    2.7658    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    3.3061    1.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7561    4.4673    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8751    3.7035    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    4.2727    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778    2.2265    0.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4768    1.6801    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.7190    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.1981    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    0.6403   -2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.4865   -3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    0.3281   -4.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856   -0.1559    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784   -0.6973    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624   -1.5898    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5639   -2.2865    3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1571   -0.3744    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888   -0.9314    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482    2.9420   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1371    2.6900   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7694    2.0540   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7473    1.8712   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    0.3458    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    2.9189   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    0.9112   -3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    0.8615   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.4066    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.6305   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -1.9942   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -3.3824   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160   -1.5032    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130   -4.4918    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -4.7718    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -5.9226    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -5.8263   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -2.9990   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225   -4.3783   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6081   -1.9895    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -0.5419   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -0.7079   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.9155    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    3.5351    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    2.2054    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146    5.2608    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9884    4.4037    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5030    2.7656    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8035    4.5157   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976    2.6858   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9321    1.2258    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.3660    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.1465    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.5983   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.2587   -2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9166   -0.4460    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399   -3.2948    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -2.5033    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5311   -1.7237    4.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032   -0.6082    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 48  1  0
 48 49  2  0
 48 47  1  0
 47 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 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  6
 39 41  1  0
 41 42  1  0
 39 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  2  0
  5 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  2  0
 54 55  1  0
 54  3  1  0
 17 11  1  0
 46 20  1  0
 16 15  1  0
 34 25  1  0
 43 36  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
 12 62  1  0
 14 63  1  0
 47 89  1  0
 47 90  1  0
 19 65  1  1
 17 64  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  1
 27 69  1  1
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  6
 36 78  1  6
 38 79  1  0
 38 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  0
 46 88  1  0
 50 91  1  0
 53 92  1  0
 53 93  1  0
 53 94  1  0
 55 95  1  0
M  END


  Mrv1652309042222102D          

 55 60  0  0  1  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.8579    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -1.6500    0.0000 C   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
    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
    0.0000   -0.0000    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  2  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 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    0.8250    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2309    3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    2.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1179    3.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    2.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    2.1394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0699    1.3325    0.0000 O   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
    2.1434   -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
   -4.2868    0.8250    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    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
  5  6  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
 23 45  1  0  0  0  0
 45 46  2  0  0  0  0
 20 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@@H]3O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O18/c1-48-25-9-17(10-26(49-2)30(25)43)3-8-28(42)51-20-11-21(40)29-22(41)13-23(53-24(29)12-20)18-4-6-19(7-5-18)52-35-33(32(45)31(44)27(14-38)54-35)55-36-34(46)37(47,15-39)16-50-36/h3-12,23,27,31-36,38-40,43-47H,13-16H2,1-2H3/b8-3+/t23-,27+,31+,32-,33+,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
PSZFXLHZWDZQMH-VFVVEGKBSA-N

> <FORMULA>
C37H40O18

> <MOLECULAR_WEIGHT>
772.709

> <EXACT_MASS>
772.221464448

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
76.87865675945007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.1752246476666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.323866005266709

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.203567643083996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
184.57940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.498   6.152   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.004   6.472   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.774   5.138   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.020   6.043   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.805   3.994   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.311   4.314   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.744   3.994   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.064   2.487   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   48                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39   36   44                                                  
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   20                                                       
CONECT   47   19   48                                                       
CONECT   48   47   15   49                                                  
CONECT   49   48                                                            
CONECT   50    5   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₀O₁₈

Average Mass

772.7090 Da

Monoisotopic Mass

772.22146 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@@H]3O)C=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C37H40O18/c1-48-25-9-17(10-26(49-2)30(25)43)3-8-28(42)51-20-11-21(40)29-22(41)13-23(53-24(29)12-20)18-4-6-19(7-5-18)52-35-33(32(45)31(44)27(14-38)54-35)55-36-34(46)37(47,15-39)16-50-36/h3-12,23,27,31-36,38-40,43-47H,13-16H2,1-2H3/b8-3+/t23-,27+,31+,32-,33+,34+,35+,36-,37+/m0/s1

InChI Key

PSZFXLHZWDZQMH-VFVVEGKBSA-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
Viscum album	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
5-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
Chromane
Dimethoxybenzene
M-dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Oxane
Tertiary alcohol
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Ether
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
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	1.18	ChemAxon
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	184.58 m³·mol⁻¹	ChemAxon
Polarizability	76.88 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

163188768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0201176)

MOL for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0201176 ((2s)-2-(4-{[(2s,3r,4s,5s,6r)-3-{[(2s,3s,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)