NP-MRD: Showing NP-Card for 2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (NP0173046)

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Record Information

Version

2.0

Created at

2022-09-03 10:07:00 UTC

Updated at

2022-09-03 10:07:00 UTC

NP-MRD ID

NP0173046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Description

Aloeresin H 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-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is found in Aloe ferox. It was first documented in 2005 (PMID: 15678379). Based on a literature review a small amount of articles have been published on Aloeresin H (PMID: 25449426) (PMID: 34299499).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212072D          

 56 61  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
  7 19  2  0  0  0  0
 19 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  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  6  0  0  0
 39 51  2  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
 21 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  3 56  2  0  0  0  0
 19 56  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
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   -5.0931   -3.9829    3.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5685   -0.7504    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7484    0.9444    0.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0670    1.9807    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    2.9870    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2448    4.2243    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    3.8917    1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    3.4759   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3795    4.0197   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    2.4271   -0.7495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1052    2.8770   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1398    1.4973    0.4919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0406    0.5234    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -1.1393    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5719   -1.3894   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4109   -1.6205   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5346   -0.3442   -0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3515    0.4199   -1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178    1.2830   -0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3295    2.6330   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776    3.2265   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.5838    0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3937    1.0700    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257   -0.8923    0.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0511    0.6187   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9633   -2.0327    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5680   -3.2593    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 56 54  1  0
 54 55  2  0
 54 53  1  0
 53 21  2  0
 21 20  1  0
 20 19  1  0
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 49 40  1  0
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 53 98  1  0
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 11 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  1
 14 68  1  0
 15 69  1  6
 16 70  1  0
 17 71  1  1
 18 72  1  0
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 44 90  1  0
 45 91  1  6
 46 92  1  0
 47 93  1  1
 48 94  1  0
 49 95  1  1
 50 96  1  0
 52 97  1  0
M  END


  Mrv1652309032212072D          

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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
  7 19  2  0  0  0  0
 19 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  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  6  0  0  0
 39 51  2  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
 21 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  3 56  2  0  0  0  0
 19 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C=C(OC2=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1)C1=C(O)C=C(C)C=C1CC(=O)C1=C(C)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O18/c1-12-4-14(7-17(43)24-13(2)6-16(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)55-37)25(15(41)5-12)21-9-18(44)26-20(53-3)8-19(45)28(36(26)54-21)38-35(52)33(50)30(47)23(11-40)56-38/h4-6,8-9,22-23,29-30,32-35,37-42,45-52H,7,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1

> <INCHI_KEY>
BYRCVAGHSYRCPJ-JRHMCTETSA-N

> <FORMULA>
C38H42O18

> <MOLECULAR_WEIGHT>
786.736

> <EXACT_MASS>
786.237114512

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.04975037266469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.8503591466666663

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.480589298152618

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.112569074422798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491263621750614

> <JCHEM_POLAR_SURFACE_AREA>
313.82

> <JCHEM_REFRACTIVITY>
192.8017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   56                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   53                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   51                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   51                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   39   33   52                                                  
CONECT   52   51                                                            
CONECT   53   21   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   19                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₈

Average Mass

786.7360 Da

Monoisotopic Mass

786.23711 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C=C(OC2=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1)C1=C(O)C=C(C)C=C1CC(=O)C1=C(C)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

InChI Identifier

InChI=1S/C38H42O18/c1-12-4-14(7-17(43)24-13(2)6-16(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)55-37)25(15(41)5-12)21-9-18(44)26-20(53-3)8-19(45)28(36(26)54-21)38-35(52)33(50)30(47)23(11-40)56-38/h4-6,8-9,22-23,29-30,32-35,37-42,45-52H,7,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1

InChI Key

BYRCVAGHSYRCPJ-JRHMCTETSA-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
Aloe ferox	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

Stilbene glycoside
Flavonoid-8-c-glycoside
Flavonoid c-glycoside
5-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
Alkyl-phenylketone
Chromone
Glycosyl compound
C-glycosyl compound
Benzopyran
1-benzopyran
Phenylketone
Anisole
M-cresol
Aryl alkyl ketone
Aryl ketone
Phenol ether
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Toluene
Pyranone
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxide
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.62	ALOGPS
logS	-3.1	ALOGPS

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

101221119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhong JS, Huang YY, Zhang TH, Liu YP, Ding WJ, Wu XF, Xie ZY, Luo HB, Wan JZ: Natural phosphodiesterase-4 inhibitors from the leaf skin of Aloe barbadensis Miller. Fitoterapia. 2015 Jan;100:68-74. doi: 10.1016/j.fitote.2014.11.018. Epub 2014 Nov 28. [PubMed:25449426 ]
Rauwald HW, Maucher R, Dannhardt G, Kuchta K: Dihydroisocoumarins, Naphthalenes, and Further Polyketides from Aloe vera and A. plicatilis: Isolation, Identification and Their 5-LOX/COX-1 Inhibiting Potency. Molecules. 2021 Jul 12;26(14):4223. doi: 10.3390/molecules26144223. [PubMed:34299499 ]
Speranza G, Morelli CF, Tubaro A, Altinier G, Duri L, Manitto P: Aloeresin I, an anti-inflammatory 5-methylchromone from cape aloe. Planta Med. 2005 Jan;71(1):79-81. doi: 10.1055/s-2005-837756. [PubMed:15678379 ]
LOTUS database [Link]

Showing NP-Card for 2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (NP0173046)

MOL for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

3D MOL for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

3D SDF for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

3D-SDF for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

PDB for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

3D PDB for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

SMILES for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

INCHI for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

Structure for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

3D Structure for NP0173046 (2-[2-(2-{2,4-dihydroxy-6-methyl-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-oxoethyl)-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)