NP-MRD: Showing NP-Card for 2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0197404)

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Record Information

Version

2.0

Created at

2022-09-04 15:39:39 UTC

Updated at

2022-09-04 15:39:39 UTC

NP-MRD ID

NP0197404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

2-({6-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 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. 2-({6-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519492D          

 57 63  0  0  0  0            999 V2000
    4.1350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225    5.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    6.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    6.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    8.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    9.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    9.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850   10.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600   10.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475   11.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   11.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   11.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600   11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475   12.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850   11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975   12.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975   11.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   11.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225    8.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    9.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    7.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225    6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    6.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 20 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  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  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  3 48  2  0  0  0  0
 44 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  2  0  0  0  0
 49 57  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    6.3343   -3.5889   -3.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -2.5200   -2.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -1.7144   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4423   -1.1843   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.4308    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -2.3406    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -2.5995    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.3957    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -1.5357    2.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1759   -1.0097    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    0.2914    1.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7061    1.2522    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.0566   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9742   -1.8722   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9076   -1.0461    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685   -0.0138    0.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4569    0.1181   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1186   -0.3266    3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.9514    4.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    0.5347    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    1.8513    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8342    0.4454   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9702    1.7334   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    2.9249    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3120    5.2800    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196    5.8988    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 57  2  0
 57 56  1  0
 56 46  1  0
 46 45  2  0
 45 44  1  0
 44 43  2  0
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  8  9  1  0
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 45100  1  0
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  7 64  1  0
  7 65  1  0
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 10 68  1  1
 12 69  1  1
 13 70  1  0
 13 71  1  0
 15 72  1  1
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 24 80  1  0
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 27 83  1  1
 28 84  1  0
 29 85  1  6
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 36 92  1  0
 37 93  1  6
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 42 98  1  0
  4 61  1  0
 48101  1  0
 49102  1  0
 54104  1  0
 54105  1  0
 52103  1  0
M  END


  Mrv1533004191519492D          

 57 63  0  0  0  0            999 V2000
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    4.9600    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225    5.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    6.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    6.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    8.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    9.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    9.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850   10.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600   10.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475   11.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   11.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   11.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600   11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475   12.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850   11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975   12.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975   11.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   11.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225    8.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    9.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    7.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225    6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    6.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 20 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  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  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  3 48  2  0  0  0  0
 44 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  2  0  0  0  0
 49 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O20/c1-48-21-8-15(7-17-10-19(54-34(17)21)16-4-5-18-20(9-16)53-14-52-18)3-2-6-49-35-31(45)29(43)26(40)23(56-35)12-51-37-33(47)30(44)27(41)24(57-37)13-50-36-32(46)28(42)25(39)22(11-38)55-36/h4-5,7-10,22-33,35-47H,2-3,6,11-14H2,1H3

> <INCHI_KEY>
YQNAYXZGMZSGMK-UHFFFAOYSA-N

> <FORMULA>
C37H48O20

> <MOLECULAR_WEIGHT>
812.771

> <EXACT_MASS>
812.273893946

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
83.32924975016256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-2.1814689300000003

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201710175572979

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756755424755168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679448732016

> <JCHEM_POLAR_SURFACE_AREA>
298.51

> <JCHEM_REFRACTIVITY>
185.55470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.719   8.902   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.259   8.902   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.029   7.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.569   7.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.339   6.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.879   6.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.649   7.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.189   7.568   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.959   8.902   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.499   8.902   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.269  10.236   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.809  10.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.579  11.569   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.119  11.569   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.889  12.903   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.119  14.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.889  15.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.119  16.904   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.889  18.238   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.119  19.571   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.579  19.571   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.809  20.905   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.269  20.905   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.499  22.239   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.579  22.239   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.809  23.572   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.119  22.239   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.889  23.572   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      23.889  20.905   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.429  20.905   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.429  15.570   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.199  16.904   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.199  14.237   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      27.739  14.237   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.429  12.903   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.199  11.569   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.579   8.902   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.119   8.902   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.809   7.568   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.579   6.235   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.269   7.568   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.499   6.235   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.569   4.901   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.998   3.756   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.752   5.914   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35                                                            
CONECT   37   12   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   10   42                                                  
CONECT   42   41                                                            
CONECT   43    5   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47    3   44                                                  
CONECT   49   46   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   49                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₂₀

Average Mass

812.7710 Da

Monoisotopic Mass

812.27389 Da

IUPAC Name

2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=CC2=CC(CCCOC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)=C1)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C37H48O20/c1-48-21-8-15(7-17-10-19(54-34(17)21)16-4-5-18-20(9-16)53-14-52-18)3-2-6-49-35-31(45)29(43)26(40)23(56-35)12-51-37-33(47)30(44)27(41)24(57-37)13-50-36-32(46)28(42)25(39)22(11-38)55-36/h4-5,7-10,22-33,35-47H,2-3,6,11-14H2,1H3

InChI Key

YQNAYXZGMZSGMK-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

Not Available

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
2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Oxane
Fatty acyl
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Oxacycle
Ether
Acetal
Polyol
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.53	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	298.51 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.55 m³·mol⁻¹	ChemAxon
Polarizability	83.33 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

74960883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0197404)

MOL for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0197404 (2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)