NP-MRD: Showing NP-Card for {6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0196716)

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Record Information

Version

2.0

Created at

2022-09-04 14:50:53 UTC

Updated at

2022-09-04 14:50:53 UTC

NP-MRD ID

NP0196716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Description

{6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. {6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Globularia alypum. {6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522192D          

 55 59  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    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 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
   -6.4302   -2.8875    0.0000 O   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
   -7.8592   -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
   -9.2881   -2.8875    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
  -10.0026   -1.6500    0.0000 C   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
   -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
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    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
  -11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   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 O   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
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -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
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  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
  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
  7  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  2  0  0  0  0
 14 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  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  9 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  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 22 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    1.9183   -4.5273    4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -3.0867    4.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6019   -2.2060    3.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -2.4119    2.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4227   -1.2704    1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.5350    0.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7703   -1.0987   -0.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2704   -1.5768   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.5367   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.9643   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -3.0226   -3.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.5990   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -3.0587   -4.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -2.5359   -4.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570   -2.9040   -4.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -3.8492   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512   -4.1778   -6.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -4.3863   -6.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -5.3218   -7.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -3.9842   -5.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.3807   -1.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4337    0.6523   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.9136   -1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1201   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    3.1604    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8382    6.8283   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7645    9.2527   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    9.3874   -2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4900    6.9852   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.1769   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.7462    1.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9930    1.5734    1.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7174    2.9260    3.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    2.1535    3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.4753    4.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    0.7516    4.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    0.7136    3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223   -0.0139    3.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    1.3858    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    1.2933    1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    2.0873    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.6108    0.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5743   -0.5420   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2207   -3.2503    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.5785    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -1.6376   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -3.7604   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.8437   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733   -1.8069   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.4762   -4.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704   -4.8169   -7.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -5.6113   -7.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -4.4138   -5.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    0.6061   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.0797   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.4317   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    4.3534   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    5.5386   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    7.9489   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   10.1664   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   11.0700   -4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    8.3124   -4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    6.0970   -3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.6308    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5678    1.1514    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    3.2199    4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.8460    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.4865    5.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2551   -0.9290    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -1.0774   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3573   -4.2739    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.2779    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -3.5394    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -2.1154    5.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -4.1611    5.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END


  Mrv1533004171522192D          

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   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  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
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 13 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 30 31  1  0  0  0  0
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 34 35  2  0  0  0  0
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 22 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
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  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)C=CC3=CC=C(O)C=C3)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O17/c1-19-31(46)32(47)33(48)38(52-19)55-36-34(49)37(50-15-14-22-5-11-25(41)27(43)17-22)53-28(18-51-29(44)12-6-20-2-8-23(39)9-3-20)35(36)54-30(45)13-7-21-4-10-24(40)26(42)16-21/h2-13,16-17,19,28,31-43,46-49H,14-15,18H2,1H3

> <INCHI_KEY>
VAYFIQLBOLLONO-UHFFFAOYSA-N

> <FORMULA>
C38H42O17

> <MOLECULAR_WEIGHT>
770.737

> <EXACT_MASS>
770.242199892

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5078682004577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.5497507566666653

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.351787272258099

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861354016303743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505497283875

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
189.95170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    9   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   22    6   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50    4   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    2   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₂O₁₇

Average Mass

770.7370 Da

Monoisotopic Mass

770.24220 Da

IUPAC Name

{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)C=CC3=CC=C(O)C=C3)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H42O17/c1-19-31(46)32(47)33(48)38(52-19)55-36-34(49)37(50-15-14-22-5-11-25(41)27(43)17-22)53-28(18-51-29(44)12-6-20-2-8-23(39)9-3-20)35(36)54-30(45)13-7-21-4-10-24(40)26(42)16-21/h2-13,16-17,19,28,31-43,46-49H,14-15,18H2,1H3

InChI Key

VAYFIQLBOLLONO-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
Globularia alypum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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	3.28	ALOGPS
logP	3.55	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	189.95 m³·mol⁻¹	ChemAxon
Polarizability	77.51 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0196716)

MOL for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0196716 ({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)