NP-MRD: Showing NP-Card for 4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0285656)

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Record Information

Version

2.0

Created at

2022-09-09 13:55:17 UTC

Updated at

2022-09-09 13:55:18 UTC

NP-MRD ID

NP0285656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

4-({4,5-Dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. 4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Marrubium velutinum. 4-({4,5-Dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 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


  Mrv1533004241509072D          

 55 59  0  0  0  0            999 V2000
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    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
   -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 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
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -1.6500    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 28  1  0  0  0  0
 14 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 31 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
 43 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
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 29 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
   -4.0533   -7.2003    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -7.8784    3.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -7.2013    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -5.8894    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.2080    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -3.8244    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -3.0838    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.7283    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -1.0571    1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -1.0660    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.2482    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1593    1.1828    0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3600    1.4240    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.1642    2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.3624    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    2.7939   -0.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8392    3.0871    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    4.4012    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    4.9141   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    6.3329   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    7.3550   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    8.6449   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    8.9512   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   10.2592   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    7.9429   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    8.1963   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    7.1307   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    6.6518   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.7997   -1.6319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7496    2.2967   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.4426   -1.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8487    0.6658   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7924    0.5802   -3.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.3584   -4.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8102   -1.2584   -4.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.1599   -4.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1325   -0.9701   -5.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.6102   -3.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3612    0.6736   -3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.5491   -1.8364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0468   -1.5381   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -1.2881    0.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7455   -1.6340    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -1.5127    2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -2.6361    2.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9541   -3.6845    3.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -3.1055    1.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2415   -3.5162    1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.8584    0.5160 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7506   -0.9454    1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -5.9007    1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7326   -5.4053    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8406    0.5865    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2799    2.0913    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.1587    3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    3.7264   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    5.0987    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    4.4249    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    4.3224   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    4.8314   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    7.1005   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    9.4759   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   10.5077   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0440    7.6155    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785    6.5206   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    6.4753    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    5.8428   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    1.6199   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    2.9041   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.3927   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1169    0.2541   -5.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.4742   -5.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1482   -0.7669   -4.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -2.2517   -4.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -1.3009   -6.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -1.2024   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    0.8181   -4.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    0.3825   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.1720    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.5650    3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.5051    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -2.1971    3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -4.2027    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519   -3.8997    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -2.7755    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 72  1  0
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 24 74  1  0
M  END


  Mrv1533004241509072D          

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   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 31 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
 43 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
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 29 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>
NP0285656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)=CC=C1O

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

> <INCHI_KEY>
AAOCXZJHLNLFPJ-UHFFFAOYSA-N

> <FORMULA>
C36H48O19

> <MOLECULAR_WEIGHT>
784.761

> <EXACT_MASS>
784.278979326

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.76842321254037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.029287231333332428

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.345844463250707

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693983369805402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167294

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
183.81850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -13.337   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   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20                                                       
CONECT   29   14   30   50                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41   49                                                  
CONECT   49   48                                                            
CONECT   50   29    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
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)=CC=C1O

InChI Identifier

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

InChI Key

AAOCXZJHLNLFPJ-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
Marrubium velutinum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.33	ALOGPS
logP	-0.029	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-3.5	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	77.77 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 4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0285656)

MOL for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0285656 (4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)