NP-MRD: Showing NP-Card for 2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0302755)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 16:32:21 UTC

Updated at

2022-09-10 16:32:21 UTC

NP-MRD ID

NP0302755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{4-[4-(4-{[1,3-Dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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. 2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Eucommia ulmoides. 2-{4-[4-(4-{[1,3-Dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511332D          

 64 70  0  0  0  0            999 V2000
   -3.6535    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    6.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    5.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1587    2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    4.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    5.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    4.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    5.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    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
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -4.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -7.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 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
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 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
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  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
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 50 59  1  0  0  0  0
 59 60  1  0  0  0  0
 48 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  2  0  0  0  0
 45 64  1  0  0  0  0
M  END

     RDKit          3D

124130  0  0  0  0  0  0  0  0999 V2000
   -9.6983    3.7989    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0354    2.4747    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0684    1.5334    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7481    1.7756    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760    0.8198   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.1715   -0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7598    0.9291   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592    0.4806    0.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4018    0.1513    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -0.7863    2.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    1.0166    1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.8269    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.1201    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -0.9298    2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.9151    3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.2524    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    0.5257    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.4884   -0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2702   -0.4622   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.7156   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.2205   -0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4135    0.2798    0.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6951   -0.2720   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -1.5200   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -2.0313   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -1.2749   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419   -1.8340   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821   -1.3058   -0.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6518   -2.3672   -0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9300   -1.9148   -0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9962   -2.5451   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0241   -3.9291   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0999   -0.4274   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4875   -0.1583   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    0.0707   -1.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1830    1.3956   -1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4466   -0.7594   -2.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6238    0.0828   -2.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -0.0064   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405    0.8165    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1298    2.1146    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570    0.4799    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.0318    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.6996    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -0.0396    0.4487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2232    1.4586   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.6296   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    2.6015   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    3.3904   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713   -0.4141   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6364   -0.6744   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5716    0.2610   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    0.0321   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5373   -1.1810   -0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2672   -1.1229   -1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6246   -1.0620   -1.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2227   -0.6255   -2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6721    0.6259   -3.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0340   -0.0440   -0.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4287    0.0816   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5679   -0.5750    1.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6459   -1.2255    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4512   -1.5579    0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8547   -2.8769    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6074    4.4332    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2840    3.8287    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9392    4.1188    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838    2.7638    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    2.2905    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    0.0038   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -0.5631    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -0.2314    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360    0.9971    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -0.3449    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -2.6329    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -2.4363    3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.5074    3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.9884    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.4912   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0691   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.3615   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -0.4506   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.7741   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    1.2687   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336    1.4324    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -2.2027   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -3.0485   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8663   -0.5403    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -2.2622    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9562   -2.2564   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9730   -2.1506   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720   -4.3354   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635    0.0994    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7952   -0.0831    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4535    0.1309   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6616    1.7903   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7468   -1.5970   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -0.2061   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    2.0553    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    2.6871    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551    2.5805    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    1.4900    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.0874    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.3905    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7425    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    0.5232    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.1477    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    2.0943   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    4.0319   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    2.7674   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    4.0094   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -1.1836   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9231   -1.6873   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8383   -2.0259   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0467   -2.0773   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3069   -0.4868   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9719   -1.3778   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4550    0.6976   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5421    0.9143   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6406    1.0314   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2684    0.2757    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2172   -0.5571    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7764   -1.5212    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2027   -3.1596    1.5995 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 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 45  1  0
 45 44  1  0
 44 43  1  0
 43 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 52  3  1  0
 63 54  1  0
 47 12  1  0
 45 18  1  0
 42 23  1  0
 22 21  1  0
 37 28  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
 50112  1  0
 51113  1  0
 54114  1  6
 56115  1  1
 57116  1  0
 57117  1  0
 58118  1  0
 59119  1  6
 60120  1  0
 61121  1  1
 62122  1  0
 63123  1  1
 64124  1  0
  6 69  1  1
  7 70  1  0
  8 71  1  6
  9 72  1  0
  9 73  1  0
 10 74  1  0
 15 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 46108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 18 79  1  6
 19 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  6
 45107  1  1
 44105  1  0
 44106  1  0
 43103  1  0
 43104  1  0
 22 85  1  1
 24 86  1  0
 25 87  1  0
 28 88  1  1
 30 89  1  1
 31 90  1  0
 31 91  1  0
 32 92  1  0
 33 93  1  1
 34 94  1  0
 35 95  1  6
 36 96  1  0
 37 97  1  6
 38 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
M  END


  Mrv1533004251511332D          

 64 70  0  0  0  0            999 V2000
   -3.6535    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    6.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    5.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1587    2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    4.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    5.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    4.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    5.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    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
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -4.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -7.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 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
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 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
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  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
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 50 59  1  0  0  0  0
 59 60  1  0  0  0  0
 48 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  2  0  0  0  0
 45 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)C1CCC2C1CCC2C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H60O19/c1-56-29-13-20(5-11-27(29)61-44-41(54)39(52)37(50)34(18-47)63-44)23-7-9-26-24(8-10-25(23)26)22-15-31(58-3)43(32(16-22)59-4)60-33(17-46)36(49)21-6-12-28(30(14-21)57-2)62-45-42(55)40(53)38(51)35(19-48)64-45/h5-6,11-16,23-26,33-42,44-55H,7-10,17-19H2,1-4H3

> <INCHI_KEY>
DWTGFYVNNJLCRB-UHFFFAOYSA-N

> <FORMULA>
C45H60O19

> <MOLECULAR_WEIGHT>
904.956

> <EXACT_MASS>
904.372879712

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
94.58411614855845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-{2,6-dimethoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-octahydropentalen-1-yl]phenoxy}-1,3-dihydroxypropyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.15155049300000092

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.388719973182251

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884222504403064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.989843520545014

> <JCHEM_POLAR_SURFACE_AREA>
285.36999999999995

> <JCHEM_REFRACTIVITY>
221.29240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2-{2,6-dimethoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-octahydropentalen-1-yl]phenoxy}-1,3-dihydroxypropyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.820  12.357   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.313  12.037   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.838  10.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.331  10.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.855   8.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.886   7.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.392   7.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.868   9.428   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.374   9.748   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.405   8.604   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.929   7.139   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.959   5.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.484   4.530   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.514   3.386   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.466   6.315   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -11.496   5.171   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.942   7.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.448   8.100   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.911   8.924   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.387  10.389   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.349   8.468   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.319   9.612   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.873   7.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.664   7.827   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.615   4.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.802  -9.495   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.296  -9.175   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.241  -9.999   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.717  -8.534   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.741 -11.784   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.711 -12.928   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.724 -13.568   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.785 -11.280   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   37   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44   46   64                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   61                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   50   60                                                  
CONECT   60   59                                                            
CONECT   61   48   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61   45                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀O₁₉

Average Mass

904.9560 Da

Monoisotopic Mass

904.37288 Da

IUPAC Name

2-[4-(2-{2,6-dimethoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-octahydropentalen-1-yl]phenoxy}-1,3-dihydroxypropyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)C1CCC2C1CCC2C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C45H60O19/c1-56-29-13-20(5-11-27(29)61-44-41(54)39(52)37(50)34(18-47)63-44)23-7-9-26-24(8-10-25(23)26)22-15-31(58-3)43(32(16-22)59-4)60-33(17-46)36(49)21-6-12-28(30(14-21)57-2)62-45-42(55)40(53)38(51)35(19-48)64-45/h5-6,11-16,23-26,33-42,44-55H,7-10,17-19H2,1-4H3

InChI Key

DWTGFYVNNJLCRB-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
Eucommia ulmoides	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
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Polyol
Ether
Oxacycle
Acetal
Organooxygen compound
Aromatic alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
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	1.25	ALOGPS
logP	0.15	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	285.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	221.29 m³·mol⁻¹	ChemAxon
Polarizability	94.58 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

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 2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0302755)

MOL for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0302755 (2-{4-[4-(4-{[1,3-dihydroxy-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-octahydropentalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)