NP-MRD: Showing NP-Card for (2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0229487)

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Record Information

Version

2.0

Created at

2022-09-06 09:33:55 UTC

Updated at

2022-09-06 09:33:55 UTC

NP-MRD ID

NP0229487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-4H-chromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. (2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Mallotus metcalfianus. Based on a literature review very few articles have been published on (2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-4H-chromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211332D          

 56 62  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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
    5.7158   -2.4750    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  2  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
   10.0026   -4.1250    0.0000 C   0  0  1  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
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  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   -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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  1  0  0  0
 19 43  1  0  0  0  0
 43 44  2  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 10 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
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   -9.0969    0.0765    0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8142   -0.3954    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    0.0361    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666   -0.2428    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.2287    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.0480    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.4885    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.6290    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.1229    4.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -0.2123    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1145    0.1415    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    0.6619    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4442    0.7489    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    0.3228    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.4297    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5714    1.2653   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755    0.7857   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4393   -0.8176    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.1885    4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2969    1.3015    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    2.5391   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    4.6660   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.8120   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445    4.8278   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    1.8937   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039    0.2279   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -0.3871   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5396   -0.6596   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 53  2  0
 53 54  1  0
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 42 82  1  0
 43 83  1  0
M  END


  Mrv1652309062211332D          

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   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  2  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
   10.0026   -4.1250    0.0000 C   0  0  1  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
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  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   -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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  1  0  0  0
 19 43  1  0  0  0  0
 43 44  2  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 10 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=CC(=CC=C2O[C@@H]1CO)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC=C(O)C=C4)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O16/c1-50-29-13-21(5-9-24(29)44)38-32(17-41)52-27-10-6-20(12-30(27)54-38)28-16-26(46)35-25(45)14-23(15-31(35)53-28)51-40-37(49)36(48)39(33(18-42)55-40)56-34(47)11-4-19-2-7-22(43)8-3-19/h2-16,32-33,36-45,48-49H,17-18H2,1H3/b11-4+/t32-,33-,36-,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
CMXPIMSUXBTGEU-VURGJDDRSA-N

> <FORMULA>
C40H36O16

> <MOLECULAR_WEIGHT>
772.712

> <EXACT_MASS>
772.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
78.0811314789702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-4H-chromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
3.6783129416666647

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284881712603152

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.309526457753176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981816496431845

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
194.27279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   44                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41                                                            
CONECT   43   19   44                                                       
CONECT   44   43   15   45                                                  
CONECT   45   44   11                                                       
CONECT   46   10   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    8   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    6   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53    5   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-({5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-4H-chromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₃₆O₁₆

Average Mass

772.7120 Da

Monoisotopic Mass

772.20034 Da

IUPAC Name

Traditional Name

(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({5-hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1OC2=CC(=CC=C2O[C@@H]1CO)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC=C(O)C=C4)[C@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C40H36O16/c1-50-29-13-21(5-9-24(29)44)38-32(17-41)52-27-10-6-20(12-30(27)54-38)28-16-26(46)35-25(45)14-23(15-31(35)53-28)51-40-37(49)36(48)39(33(18-42)55-40)56-34(47)11-4-19-2-7-22(43)8-3-19/h2-16,32-33,36-45,48-49H,17-18H2,1H3/b11-4+/t32-,33-,36-,37-,38-,39-,40-/m1/s1

InChI Key

CMXPIMSUXBTGEU-VURGJDDRSA-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
Mallotus metcalfianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonolignan
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
2-phenylbenzo-1,4-dioxane
Phenylbenzodioxane
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Chromone
O-glycosyl compound
Glycosyl compound
Benzo-1,4-dioxane
Benzodioxane
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Para-dioxin
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Alcohol
Carbonyl group
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	3.68	ChemAxon
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	194.27 m³·mol⁻¹	ChemAxon
Polarizability	78.08 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

163188021

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0229487)

MOL for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0229487 ((2r,3s,4r,5r,6s)-4,5-dihydroxy-6-({5-hydroxy-2-[(2r,3r)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)