NP-MRD: Showing NP-Card for (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0184444)

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Record Information

Version

2.0

Created at

2022-09-03 23:34:32 UTC

Updated at

2022-09-03 23:34:32 UTC

NP-MRD ID

NP0184444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(4-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Veronica thomsonii. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522382D          

 56 60  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -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  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   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
    7.1447   -2.4750    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 21 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
 37 49  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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   -3.3165   -1.8226   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6365   -5.9873    3.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -7.1294    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -8.3660    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -7.0577    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -8.2123    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -5.8221    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -0.7792   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8583    0.6157   -1.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7625    1.8795   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    2.8466   -1.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5285    4.6697   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    5.2280    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    6.6302   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    6.8805   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    8.1370   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    9.2207   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   10.5210   -1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3596    1.9884    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    1.1840   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    0.3474    2.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2176    0.5545    3.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -0.5814    2.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7481   -1.7621    3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.7686    1.5582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7499   -1.3911    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.6709    0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4079   -3.4733    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -3.4228   -0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5253   -4.4545   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7832   -5.8036   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4376    1.1774    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.0541   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    3.7087   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    4.7189   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    5.3391   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    5.2262    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3451    6.0378   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    8.3552   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   10.6481   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   10.9837   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7171   -2.2940   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51 97  1  1
 52 98  1  0
 49 95  1  6
 50 96  1  0
M  END


  Mrv1533004231522382D          

 56 60  0  0  0  0            999 V2000
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    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -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  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   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
    7.1447   -2.4750    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 21 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
 37 49  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(COC(=O)C=CC3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)34(52-20)56-32-28(47)25(44)21(12-37)53-35(32)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-33(30(31)49)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2

> <INCHI_KEY>
JGGVWWZQGUNVGF-UHFFFAOYSA-N

> <FORMULA>
C35H46O21

> <MOLECULAR_WEIGHT>
802.732

> <EXACT_MASS>
802.253158501

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.80072911931487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.9983202519999992

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643103150584167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010195317953855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890742

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
182.36010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      34.676  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      32.008  -9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.673  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.339  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.337  -3.080   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.669   0.000   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   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   21   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41                                                       
CONECT   49   37   18   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₆O₂₁

Average Mass

802.7320 Da

Monoisotopic Mass

802.25316 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(COC(=O)C=CC3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)34(52-20)56-32-28(47)25(44)21(12-37)53-35(32)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-33(30(31)49)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2

InChI Key

JGGVWWZQGUNVGF-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
Veronica thomsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.47	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	182.36 m³·mol⁻¹	ChemAxon
Polarizability	77.8 Å³	ChemAxon
Number of Rings	5	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

75149123

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0184444)

MOL for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0184444 ((4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)