NP-MRD: Showing NP-Card for 1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate (NP0260352)

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Record Information

Version

2.0

Created at

2022-09-08 02:29:50 UTC

Updated at

2022-09-08 02:29:50 UTC

NP-MRD ID

NP0260352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

Description

1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate is found in Dodecadenia grandiflora.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204292D          

 62 68  0  0  1  0            999 V2000
    0.0000    0.0000    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
    1.4289   -0.0000    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 C   0  0  1  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
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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 C   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
    6.4302    2.0625    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  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  1  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
    2.1434    2.0625    0.0000 C   0  0  2  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
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -6.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.1167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -6.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22  2  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  1  0  0  0
 32 54  1  0  0  0  0
 22 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 55 62  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -1.0295   -0.7730    2.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.0842    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.3323    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -1.2937    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885   -1.2525    1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6807   -0.0060    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060    0.0998    0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4976    1.2358    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7574    1.5403    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1057    2.8793    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3582    3.2822    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3671    2.3786    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0794    1.0510    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7871    0.6391    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5935   -0.7133    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279    0.3127   -0.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2644    0.5449   -1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -0.8806   -1.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2395   -0.4473   -1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.8372   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0429   -2.9160   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.9611    0.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7997    1.1342   -0.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8134    0.1543   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.1806   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -2.0594   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.5750   -3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -2.4074   -4.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -0.2298   -3.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    0.2411   -5.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.6223   -2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.6800   -0.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6666    1.2182   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    2.0334   -1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -0.1046   -1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.5801   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.0514   -1.9043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9518   -0.2945   -0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    0.4960   -0.4897 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9978   -0.0558    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.2947    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -0.6268    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052   -0.3427    3.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8990    0.8355    3.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    1.7082    3.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.4595    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    2.4220    1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    0.9336   -1.7729 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3534    2.1956   -2.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -0.0483   -2.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7502   -0.9481   -2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.7325   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527   -0.7473   -4.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5164    0.1756    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.5008    2.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -0.3822    2.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -1.6940    2.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -2.6035    3.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -2.0845    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -3.4049    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -1.1660    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -2.3026    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -0.9707    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107   -1.9336    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -0.8108    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3056    3.5962    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5498    4.3310    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    2.7421    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8899    0.3419    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442   -1.3764    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    1.1990   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4392    1.5113   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9617   -1.4525   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.4529   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -2.3096   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3310   -3.0971   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    1.9194    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    2.0049   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -1.5709   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.1132   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -3.3840   -4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.3226   -5.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    1.6634   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    2.8279   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -0.3260   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -1.6892   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.0539   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    1.4506   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   -1.5718    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154   -1.0674    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001    1.0409    4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3468    3.2591    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082204292D          

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 16 17  1  1  0  0  0
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 60 62  2  0  0  0  0
 55 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COC(=O)[C@H]2[C@H]([C@H]([C@H]2C2=CC=C(O)C(O)=C2)C(=O)OC[C@H]2O[C@@H](OC3=CC=CC=C3O)[C@H](O)[C@@H](O)[C@@H]2O)C2=CC=C(O)C(O)=C2)O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H44O20/c43-19-11-9-17(13-23(19)47)29-31(39(55)57-15-27-33(49)35(51)37(53)41(61-27)59-25-7-3-1-5-21(25)45)30(18-10-12-20(44)24(48)14-18)32(29)40(56)58-16-28-34(50)36(52)38(54)42(62-28)60-26-8-4-2-6-22(26)46/h1-14,27-38,41-54H,15-16H2/t27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,41-,42-/m1/s1

> <INCHI_KEY>
UUXMGHQZLZZHLF-IIBIIDEASA-N

> <FORMULA>
C42H44O20

> <MOLECULAR_WEIGHT>
868.794

> <EXACT_MASS>
868.242593817

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10987195737059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1R,2R,3s,4S)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

> <JCHEM_LOGP>
1.3761849459999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.340047344028017

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.86749842923411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9541359771518474

> <JCHEM_POLAR_SURFACE_AREA>
332.28000000000003

> <JCHEM_REFRACTIVITY>
205.43859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1R,2R,3s,4S)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   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  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.423  -3.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.963  -3.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.733  -2.065   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.273  -2.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.043  -3.399   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.583  -3.399   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.273  -4.733   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.043  -6.066   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.733  -4.733   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -4.488   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -6.028   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -6.798   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -6.798   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -8.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -9.108   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -8.338   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001  -9.108   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335  -8.338   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.668  -9.108   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668 -10.648   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002 -11.418   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336 -10.648   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336  -9.108   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002  -8.338   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.002  -6.798   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.001 -10.648   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.335 -11.418   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667 -11.418   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667 -12.958   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334 -10.648   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000 -11.418   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.245  -3.399   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.295  -3.399   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.065  -4.733   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.605  -4.733   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.375  -3.399   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.915  -3.399   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -3.605  -2.065   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.375  -0.732   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.065  -2.065   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    5   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   54                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   23   33   54                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   52                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
CONECT   48   39   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   37   53                                                  
CONECT   53   52                                                            
CONECT   54   32   22   55                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   55                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₄O₂₀

Average Mass

868.7940 Da

Monoisotopic Mass

868.24259 Da

IUPAC Name

1,3-bis{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1R,2R,3s,4S)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

Traditional Name

1,3-bis{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1R,2R,3s,4S)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COC(=O)[C@H]2[C@H]([C@H]([C@H]2C2=CC=C(O)C(O)=C2)C(=O)OC[C@H]2O[C@@H](OC3=CC=CC=C3O)[C@H](O)[C@@H](O)[C@@H]2O)C2=CC=C(O)C(O)=C2)O[C@@H](OC2=CC=CC=C2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H44O20/c43-19-11-9-17(13-23(19)47)29-31(39(55)57-15-27-33(49)35(51)37(53)41(61-27)59-25-7-3-1-5-21(25)45)30(18-10-12-20(44)24(48)14-18)32(29)40(56)58-16-28-34(50)36(52)38(54)42(62-28)60-26-8-4-2-6-22(26)46/h1-14,27-38,41-54H,15-16H2/t27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,41-,42-/m1/s1

InChI Key

UUXMGHQZLZZHLF-IIBIIDEASA-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
Dodecadenia grandiflora	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	1.38	ChemAxon
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.44 m³·mol⁻¹	ChemAxon
Polarizability	83.11 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate (NP0260352)

MOL for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D MOL for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D SDF for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

PDB for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D PDB for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

SMILES for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

INCHI for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

Structure for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D Structure for NP0260352 (1,3-bis{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxan-2-yl]methyl} (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)