NP-MRD: Showing NP-Card for Gnemonoside B (NP0075372)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 20:39:12 UTC

Updated at

2022-04-28 20:39:12 UTC

NP-MRD ID

NP0075372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gnemonoside B

Description

(2R,3R,4S,5S,6R)-2-{4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Gnemonoside B is found in Gnetum gnemon . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222392D          

 56 62  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  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
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  6  0  0  0
 27 34  1  1  0  0  0
 34 35  1  0  0  0  0
  3 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  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
 46 51  1  0  0  0  0
 50 52  1  1  0  0  0
 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -7.4302    5.7922   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    5.1176   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234    3.7163    0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6160    3.0579   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171    1.6753   -0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8953    1.1048   -1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707    0.1272   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.3230   -2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -1.3061   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.8975   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -2.9375   -0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7877   -2.6253   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -2.3925   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.7707   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -1.6282    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -1.0091    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -0.5162   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.0923   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    0.2128    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    0.8150    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    1.3085   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    1.9117   -0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.0952    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2617    1.5133    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7951    1.9950   -0.7028 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0862    1.2673   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    1.7368   -2.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1656    3.4591   -0.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8188    4.0082   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    4.2445   -0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2333    5.5429    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627    3.5984    0.9294 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8632    4.1376    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    1.1940   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.6036   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -2.0945    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -2.7040    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -3.1623    3.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.8531    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -3.4668    0.7806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6503   -4.9492    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -5.6641    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -7.0598    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -7.7340    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -7.7658    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -7.0486    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -7.7597   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -5.6539    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -1.4435    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406   -0.4481    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2187    1.3448   -1.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5335    0.0348   -0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2446    2.3342   -0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4717    3.2688   -1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7113    3.0264    0.6500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6100    2.0995    1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690    5.4369    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3652    5.6838    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0865    5.1045   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774    3.7892    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7308    1.3195    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515    0.1582   -3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -1.6331   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -3.8086   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.4225   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.9259    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -0.5711   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   -0.1406    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    0.8807    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.6808    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    1.8968   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8094    1.4915   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9737    0.1680   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253    1.0149   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    3.4734    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139    3.9985   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516    4.2847   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5180    6.0478   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    3.8284    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597    3.8419    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    1.5804   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.5150   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -1.9845    3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -3.0461    4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -3.1947    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -5.1225    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -8.7389    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -8.8544    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -8.0443    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -5.1625   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.8631    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654   -0.1490    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2336    1.3609   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5173   -0.0784   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1614    1.7437   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0902    2.9398   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4956    3.7818    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    2.4971    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 55  1  0
 55 56  1  0
 55 53  1  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
  7 50  1  0
 50 49  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 18 35  1  0
 35 34  2  0
 23 32  1  0
 32 33  1  0
 32 30  1  0
 30 31  1  0
 30 28  1  0
 28 29  1  0
 28 25  1  0
 34 21  1  0
 14 15  1  0
 49 10  1  0
 48 41  1  0
 13 39  1  0
 51  5  1  0
 27 74  1  0
 26 72  1  0
 26 73  1  0
 25 71  1  6
 23 70  1  1
 20 69  1  0
 19 68  1  0
 17 67  1  0
 16 66  1  0
 36 83  1  0
 38 84  1  0
 40 85  1  1
 11 64  1  6
 14 65  1  0
  9 63  1  0
  8 62  1  0
  5 61  1  1
  3 60  1  1
  2 58  1  0
  2 59  1  0
  1 57  1  0
 55 97  1  1
 56 98  1  0
 53 95  1  1
 54 96  1  0
 51 93  1  6
 52 94  1  0
 50 92  1  0
 49 91  1  0
 42 86  1  0
 44 87  1  0
 45 88  1  0
 47 89  1  0
 48 90  1  0
 35 82  1  0
 34 81  1  0
 32 79  1  1
 33 80  1  0
 30 77  1  6
 31 78  1  0
 28 75  1  1
 29 76  1  0
M  END


  Mrv1652304282222392D          

 56 62  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  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
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  6  0  0  0
 27 34  1  1  0  0  0
 34 35  1  0  0  0  0
  3 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  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
 46 51  1  0  0  0  0
 50 52  1  1  0  0  0
 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0075372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OC2=CC=C(\C=C\C3=CC(O)=C4[C@@H]([C@H](OC4=C3)C3=CC=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-24-7-3-18(4-8-24)1-2-19-11-26(45)31-27(12-19)54-38(30(31)21-13-22(43)15-23(44)14-21)20-5-9-25(10-6-20)53-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-30,32-51H,16-17H2/b2-1+/t28-,29+,30+,32-,33+,34+,35-,36-,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
HJTMMHOPYFZLPA-JLJDAZLXSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
80.16771403570074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.4243582833333337

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.427741707830846

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.818168467161122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
194.32829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.710   4.177   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.250   4.177   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.020   5.510   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.250   6.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.710   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.940   5.510   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.940   8.178   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.020   8.178   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.560   5.510   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.330   6.844   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.926   9.003   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.926  13.623   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.260  12.853   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.260  11.313   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.593  13.623   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.593  15.163   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.926  15.163   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.259  13.623   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.259  10.543   0.000  0.00  0.00           O+0
CONECT    1    2    6   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17   12                                                            
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27   35                                                       
CONECT   35   34                                                            
CONECT   36    3                                                            
CONECT   37    1   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Mass

778.7600 Da

Monoisotopic Mass

778.24729 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](OC2=CC=C(\C=C\C3=CC(O)=C4[C@@H]([C@H](OC4=C3)C3=CC=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-24-7-3-18(4-8-24)1-2-19-11-26(45)31-27(12-19)54-38(30(31)21-13-22(43)15-23(44)14-21)20-5-9-25(10-6-20)53-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-30,32-51H,16-17H2/b2-1+/t28-,29+,30+,32-,33+,34+,35-,36-,37+,38-,39+,40+/m1/s1

InChI Key

HJTMMHOPYFZLPA-JLJDAZLXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Gnetum gnemon	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
O-glycosyl compound
Glycosyl compound
Coumaran
Phenoxy compound
Styrene
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	2.05	ALOGPS
logP	1.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.33 m³·mol⁻¹	ChemAxon
Polarizability	80.17 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

163038559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Gnemonoside B (NP0075372)

MOL for NP0075372 (Gnemonoside B)

3D MOL for NP0075372 (Gnemonoside B)

3D SDF for NP0075372 (Gnemonoside B)

3D-SDF for NP0075372 (Gnemonoside B)

PDB for NP0075372 (Gnemonoside B)

3D PDB for NP0075372 (Gnemonoside B)

SMILES for NP0075372 (Gnemonoside B)

INCHI for NP0075372 (Gnemonoside B)

Structure for NP0075372 (Gnemonoside B)

3D Structure for NP0075372 (Gnemonoside B)