NP-MRD: Showing NP-Card for 2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0308198)

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Record Information

Version

2.0

Created at

2022-09-11 01:49:57 UTC

Updated at

2022-09-11 01:49:57 UTC

NP-MRD ID

NP0308198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{4-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Shorea hemsleyana. 2-{4-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,6-dihydroxyphenyl}-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


  Mrv1533004261504292D          

 56 62  0  0  0  0            999 V2000
   -2.0049   -6.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   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
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    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
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   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
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 20 49  1  0  0  0  0
 31 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -5.0222   -3.7079   -1.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -2.8554   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -2.9768    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6298   -2.7158    0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -1.4048    1.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1322   -0.7869    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -1.4651    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.6963    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.9569    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.2773   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.7296   -0.8942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8513    0.2736   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.3288    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.1981    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    0.0070    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.0609    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.1012    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -2.2954    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3707   -3.0228   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -3.9498   -0.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8546   -4.9639   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -5.6122   -1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -4.7554    0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1812   -5.0030    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093   -4.1240    1.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6197   -5.0436    2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -3.3560    1.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2877   -4.2566    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.9373   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.0351   -0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.5838    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    3.6746    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    5.0514    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    5.6704   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    6.9992   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    7.7781    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    9.1378   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    7.2085    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    5.8708    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    2.1789   -1.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0614    3.0474   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    3.9500   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    4.7275   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    4.5995   -3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    5.3619   -3.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    3.6961   -3.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.9471   -3.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.9585   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.4200    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.2552   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -0.8155    2.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6360   -1.3125    3.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7945   -4.5010   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9351   -2.9920   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0695   -3.1979    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.5455    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.2381   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    2.0615    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.8747    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -2.0567    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -3.5261   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -4.4266   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -5.7381   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -5.0572   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -5.7739    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -4.1479    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -3.3582    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -5.1523    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -2.9026    2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -4.8930    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2756    9.3078   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    7.8023    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8401    4.0651   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0599    1.0555    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292    0.2636    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -2.2805    3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261504292D          

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 38 41  1  0  0  0  0
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 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
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 31 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(C=C1O)C1C(C(=CC2=CC=C(O)C=C2)C2=CC(O)=C(C3OC(CO)C(O)C(O)C3O)C(O)=C12)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
HYDHYXXMXHPISD-UHFFFAOYSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.29207226799741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.16778934100000026

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.896764822176456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.41698225492013

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6938736803024117

> <JCHEM_POLAR_SURFACE_AREA>
301.68

> <JCHEM_REFRACTIVITY>
196.44299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      -3.742 -11.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.267 -10.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.284  -8.727   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.253  -9.552   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.759  -9.231   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.777 -11.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.807 -12.161   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.730 -11.336   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.206 -12.801   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.839  -6.118   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.235   5.161   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.741   4.841   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.772   5.985   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.217   3.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.187   2.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.925  -6.693   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.258  -5.153   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.090   0.031   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   22   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   35   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   20   31                                                  
CONECT   50   21   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
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

2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(C=C1O)C1C(C(=CC2=CC=C(O)C=C2)C2=CC(O)=C(C3OC(CO)C(O)C(O)C3O)C(O)=C12)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

HYDHYXXMXHPISD-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
Shorea hemsleyana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Lignan glycoside
Stilbene glycoside
Neolignan skeleton
Phenolic glycoside
C-glycosyl compound
Glycosyl compound
Indane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	1.34	ALOGPS
logP	0.17	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	301.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.44 m³·mol⁻¹	ChemAxon
Polarizability	79.29 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

85278902

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-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0308198)

MOL for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0308198 (2-{4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol)