NP-MRD: Showing NP-Card for 5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate (NP0156405)

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Record Information

Version

2.0

Created at

2022-09-02 13:36:35 UTC

Updated at

2022-09-02 13:36:35 UTC

NP-MRD ID

NP0156405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate

Description

5-Hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate 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. 5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate is found in Periploca sepium. 5-Hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523112D          

 54 58  0  0  0  0            999 V2000
   -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 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
   -1.4289   -4.1250    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
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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   -4.9500    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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    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   -0.4125    0.0000 O   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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    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
   -5.0013    2.0625    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
   -4.2868    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
   -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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -2.8579   -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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 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
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 31 54  1  0  0  0  0
M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -4.1576   -2.6931   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.3860   -0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -0.4433    0.4490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2517    0.3544    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.5870   -0.1954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2490    1.3162    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    0.6744   -0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6816    0.6306    1.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6131   -0.7640    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    1.0702    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.2661    0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0159    0.4046    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.6935    0.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5827   -1.2903   -0.7202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8964   -1.3947   -1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -0.4489   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -0.3551    0.3914 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    0.3869    0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8560   -0.2317    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7073   -0.3480   -0.9166 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8338    0.8621   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2919    0.7874   -2.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645   -0.8761   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6382   -0.4484    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8796   -0.4808    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8504   -0.0054    1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900    0.5236    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    0.6005    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.2361    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -0.5340    1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0379   -1.8184    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.5939   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.3435   -1.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3010    1.4208   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    2.7421   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    1.1472   -1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    1.6043   -0.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0496    1.9195   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.6341   -0.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489    0.1836   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700    0.5219   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2094    1.4208   -1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532    1.9530   -0.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0383    2.8968    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901    0.8570   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6096    1.1263   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7866   -0.4422   -0.7139 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6648   -1.4901   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0621   -2.0188   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4206   -0.7064   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5939   -0.8129    1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2264   -1.9370    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4285   -1.9939    3.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7215   -2.9255    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -3.0070   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -3.2958   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -3.0637    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.9015    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.3038    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -0.2466    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.4466   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -0.3759   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    1.3158    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.8346    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.9899    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.5030    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.7687    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.5010    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327   -2.3179   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -0.5758   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -0.9776   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972    0.5352   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096   -1.3800    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226   -1.2923    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -1.1223   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7795    0.0163   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984    0.6211   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    1.7706   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467   -1.9957   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795   -0.5656   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7643    1.5527    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0205   -0.2731    2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2821    0.6177    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    1.5014    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    0.0522    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -2.0213    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -1.7599    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -2.6874    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.3406   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.2532   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.3817   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    3.2716   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    3.2920   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.7103   -3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    2.5856   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787    2.7255   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191523112D          

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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 31 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2O)OC2C(C)OC(=O)CC2OC)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2OC(C)=O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O18/c1-15-29(40)34(44-10)35(50-20(6)37)36(49-15)54-33-19(5)48-28(14-24(33)43-9)53-32-18(4)47-27(13-23(32)42-8)51-30-16(2)46-26(11-21(30)38)52-31-17(3)45-25(39)12-22(31)41-7/h15-19,21-24,26-36,38,40H,11-14H2,1-10H3

> <INCHI_KEY>
QMGCPFHDOFHSKK-UHFFFAOYSA-N

> <FORMULA>
C36H60O18

> <MOLECULAR_WEIGHT>
780.858

> <EXACT_MASS>
780.377965092

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
82.01115457952227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.8366381393333333

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.008655797296747

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.068260705387988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259345570359687

> <JCHEM_POLAR_SURFACE_AREA>
203.81999999999996

> <JCHEM_REFRACTIVITY>
178.9995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23    7   25                                                  
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   54                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   36   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   31                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₆₀O₁₈

Average Mass

780.8580 Da

Monoisotopic Mass

780.37797 Da

IUPAC Name

5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate

Traditional Name

5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2O)OC2C(C)OC(=O)CC2OC)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2OC(C)=O)C(C)O1

InChI Identifier

InChI=1S/C36H60O18/c1-15-29(40)34(44-10)35(50-20(6)37)36(49-15)54-33-19(5)48-28(14-24(33)43-9)53-32-18(4)47-27(13-23(32)42-8)51-30-16(2)46-26(11-21(30)38)52-31-17(3)45-25(39)12-22(31)41-7/h15-19,21-24,26-36,38,40H,11-14H2,1-10H3

InChI Key

QMGCPFHDOFHSKK-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
Periploca sepium	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
Glycosyl compound
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.96	ALOGPS
logP	1.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	203.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179 m³·mol⁻¹	ChemAxon
Polarizability	82.01 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

74397827

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-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate (NP0156405)

MOL for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

3D MOL for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

3D SDF for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

3D-SDF for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

PDB for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

3D PDB for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

SMILES for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

INCHI for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

Structure for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)

3D Structure for NP0156405 (5-hydroxy-2-[(6-{[6-({4-hydroxy-6-[(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxan-3-yl acetate)