NP-MRD: Showing NP-Card for 5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol (NP0147472)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 03:05:11 UTC

Updated at

2022-09-02 03:05:11 UTC

NP-MRD ID

NP0147472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol

Description

5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol is found in Albizia julibrissin. 5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501552D          

 51 55  0  0  0  0            999 V2000
    0.8212   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -6.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -6.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -7.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -7.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -8.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -8.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -8.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -9.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -7.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -9.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -9.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -9.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918   -8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592   -9.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831   -8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8681   -7.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -4.3874    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  2  0  0  0  0
 21 51  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    8.1694    5.1335   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    4.3059   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    3.2309    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    2.9625   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.8818    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.6447   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    2.4972   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.6504    0.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1765   -0.7982   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -1.5162    0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.6738    1.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1804   -0.7402    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -1.1875   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -1.2674   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.7171   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.1211   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.8963   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -1.0182   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -2.2102   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7878   -3.2525   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -4.4209   -1.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5821   -4.9913    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -5.2999    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -4.2384   -1.8926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8080   -4.8327   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -2.7818   -2.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5735   -2.6814   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.9557   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9606   -0.6014   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.0198   -0.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9580    0.3430   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.5068   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161    2.3779   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4315    2.7332   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.5363   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389    4.3035   -1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798    1.3342    0.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9613    1.4409    1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -0.4481    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -0.0700    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.4062    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.3716    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.6490    1.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4110    1.8323    1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    2.0536    1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306    1.1309    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0347    1.3677    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    0.5639    2.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -0.5469    3.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990    2.4292    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058    2.7760    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    4.6313   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    6.0260   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    5.4666   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    3.5983   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.8165   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -0.9784    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -1.0625   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.0124    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -1.5113   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -3.0205   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.2507   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -2.4336   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -2.5193    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -5.1625   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -4.2901    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -5.9313    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -5.2812    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -4.7663   -2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -5.7625   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -2.4059   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337   -3.3179   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -2.2097   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.6828    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505    1.8691   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.2346   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0569    1.9658   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    3.1623   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    4.1651   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    4.5772   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.6291    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.0469    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    0.4255    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.3100    3.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    1.4100    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.0075    2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.5900    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.7337    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.7291    2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    2.9893    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.2912    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -1.3344    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041   -1.0131    3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.1322    3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4759    3.5666    1.0722 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 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  2  0
 50 51  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 43  1  0
 43 44  1  0
 44 45  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 33 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 50  3  1  0
 43  8  1  0
 42 12  1  0
 28 19  1  0
 37 30  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
 46 91  1  0
 49 92  1  0
 49 93  1  0
 49 94  1  0
 51 95  1  0
  8 56  1  6
  9 57  1  0
  9 58  1  0
 11 59  1  1
 43 87  1  1
 44 88  1  0
 44 89  1  0
 45 90  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 19 64  1  1
 21 65  1  6
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  1
 30 74  1  1
 32 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  1
 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
M  END


  Mrv1533004181501552D          

 51 55  0  0  0  0            999 V2000
    0.8212   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -6.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -6.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -7.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -7.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -8.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -8.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -8.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -9.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -7.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -9.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -9.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -9.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918   -8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592   -9.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831   -8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8681   -7.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -4.3874    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  2  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)C1COC(C1CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O18/c1-43-18-5-14(6-19(44-2)24(18)38)23(37)17-11-47-27(16(17)9-34)15-7-20(45-3)28(21(8-15)46-4)50-31-29(26(40)25(39)22(10-35)49-31)51-32-30(41)33(42,12-36)13-48-32/h5-8,16-17,22,25-27,29-32,34-36,38-42H,9-13H2,1-4H3

> <INCHI_KEY>
ZHCGKRHZPHLAOZ-UHFFFAOYSA-N

> <FORMULA>
C33H44O18

> <MOLECULAR_WEIGHT>
728.697

> <EXACT_MASS>
728.252764577

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.79782439363834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.3650538113333326

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.77982065565425

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6841500886286465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925917908886

> <JCHEM_POLAR_SURFACE_AREA>
261.97999999999996

> <JCHEM_REFRACTIVITY>
169.67000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.533  -2.425   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.199  -3.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468  -3.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.468   1.425   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.134   2.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.199  -0.115   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.469  -2.425   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.890  -5.640   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.366  -7.105   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.906  -7.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.381  -5.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.846  -5.164   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.166  -3.658   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.811  -8.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.184  -9.758   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.090 -11.003   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.463 -12.410   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.932 -12.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.621 -10.842   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.526 -12.088   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.900 -13.495   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.368 -13.656   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.742 -15.063   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.210 -15.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.584 -16.631   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.647 -16.309   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.021 -17.716   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.179 -16.148   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.084 -17.394   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.805 -14.741   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.337 -14.580   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.242 -15.826   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.766 -17.291   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.012 -18.196   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.258 -17.291   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -15.028 -18.624   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -15.665 -16.664   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -16.910 -17.569   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.782 -15.826   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -14.687 -14.580   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.247  -9.436   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.779  -9.275   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.405  -7.868   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.342  -8.190   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   46                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   42   39   47                                                  
CONECT   47   46                                                            
CONECT   48   26   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   21                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₁₈

Average Mass

728.6970 Da

Monoisotopic Mass

728.25276 Da

IUPAC Name

5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol

Traditional Name

5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)C1COC(C1CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C33H44O18/c1-43-18-5-14(6-19(44-2)24(18)38)23(37)17-11-47-27(16(17)9-34)15-7-20(45-3)28(21(8-15)46-4)50-31-29(26(40)25(39)22(10-35)49-31)51-32-30(41)33(42,12-36)13-48-32/h5-8,16-17,22,25-27,29-32,34-36,38-42H,9-13H2,1-4H3

InChI Key

ZHCGKRHZPHLAOZ-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
Albizia julibrissin	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Tetrahydrofuran lignan
7,9p-epoxylignan
Furanoid lignan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl-phenylketone
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenylketone
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
Anisole
Phenoxy compound
Phenol ether
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Tertiary alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.06	ALOGPS
logP	-2.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	169.67 m³·mol⁻¹	ChemAxon
Polarizability	71.8 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol (NP0147472)

MOL for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D MOL for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D SDF for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D-SDF for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

PDB for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D PDB for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

SMILES for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

INCHI for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

Structure for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D Structure for NP0147472 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-2-(hydroxymethyl)oxane-3,4-diol)