NP-MRD: Showing NP-Card for {5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0282644)

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Record Information

Version

2.0

Created at

2022-09-09 09:34:08 UTC

Updated at

2022-09-09 09:34:08 UTC

NP-MRD ID

NP0282644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{5-Hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Pedicularis longiflora. {5-Hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523102D          

 55 59  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   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
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 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  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  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  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 38 50  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    6.8351    5.1698    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873    4.4322    2.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    3.0451    2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    2.3674    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.0118    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    0.3340    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.9760    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.1435   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.0973   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    0.7451   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.1304   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -0.7407   -0.8340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2846    0.0336    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.0761   -0.1765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804    1.6130    0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    2.9800    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    3.6070    2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    3.5296    2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    2.4480    3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    2.3673    3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    3.3913    2.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863    3.3143    2.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    4.4755    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429    5.4832    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    6.6005    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    4.5387    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.5841   -1.1250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8148    1.1358   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -0.8951   -1.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9078   -4.0013    2.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3382   -4.6946    3.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9698   -1.8393    1.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0669   -0.5011    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1430   -1.7385   -2.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -3.0364   -3.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2683   -3.2236   -4.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -2.5099   -5.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -3.2744   -6.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5114   -2.4259   -7.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -4.1958   -5.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310   -4.6333   -6.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8770    0.9235    2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9319   -0.5516   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7053    1.6584    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7941   -1.4747   -5.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -3.8974   -6.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.8162   -7.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -5.0706   -5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -5.5444   -6.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -3.9293   -3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -2.0833   -4.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -0.7713    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    0.3076    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844    2.3769    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
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 11 62  1  0
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  6 60  1  0
 52101  1  0
 53102  1  0
 55103  1  0
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 41 91  1  1
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 31 80  1  6
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 34 82  1  0
 34 83  1  0
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 37 87  1  1
 38 88  1  0
 39 89  1  6
 40 90  1  0
 27 77  1  6
 28 78  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
M  END


  Mrv1533004231523102D          

 55 59  0  0  0  0            999 V2000
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   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
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 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  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  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  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 38 50  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCOC2OC(COC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OCC(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-20(38)23(13-18)48-3)53-24(32(33)54-34-29(44)27(42)21(39)14-51-34)15-50-25(40)9-6-17-4-7-19(37)22(12-17)47-2/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3

> <INCHI_KEY>
QKSDWGRVKWJPQJ-UHFFFAOYSA-N

> <FORMULA>
C36H48O19

> <MOLECULAR_WEIGHT>
784.761

> <EXACT_MASS>
784.278979326

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.62211965664656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.029287231333332428

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.343097438126968

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693225703247412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608981228

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
183.81850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)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  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18                                                       
CONECT   27   11   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36                                                            
CONECT   38   27   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48                                                            
CONECT   50   38    9   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₄₈O₁₉

Average Mass

784.7610 Da

Monoisotopic Mass

784.27898 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(CCOC2OC(COC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OCC(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-20(38)23(13-18)48-3)53-24(32(33)54-34-29(44)27(42)21(39)14-51-34)15-50-25(40)9-6-17-4-7-19(37)22(12-17)47-2/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3

InChI Key

QKSDWGRVKWJPQJ-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
Pedicularis longiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
3-hydroxysteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
Steroid
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.3	ALOGPS
logP	-0.029	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	282.21 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	183.82 m³·mol⁻¹	ChemAxon
Polarizability	78.62 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 {5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0282644)

MOL for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0282644 ({5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)