NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0174552)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 11:49:26 UTC

Updated at

2022-09-03 11:49:26 UTC

NP-MRD ID

NP0174552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

5,5'-[(1S)-3beta,4alpha-Bis(4-hydroxyphenyl)cyclobutane-1alpha,2beta-diyl]bis[3-(beta-D-glucopyranosyloxy)phenol] belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on 5,5'-[(1S)-3beta,4alpha-Bis(4-hydroxyphenyl)cyclobutane-1alpha,2beta-diyl]bis[3-(beta-D-glucopyranosyloxy)phenol].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213492D          

 56 62  0  0  1  0            999 V2000
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  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
    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
    1.4289   -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
    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
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5600   -4.2959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7350   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -4.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.8792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -4.2959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5518   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -2.8669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4393   -2.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.1525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6768   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768   -2.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5018   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -3.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6768   -4.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -3.5814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0268   -4.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.5814    0.0000 C   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   -0.0000    0.0000 C   0  0  2  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
    2.8579    0.8250    0.0000 C   0  0  1  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
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
 36 49  2  0  0  0  0
 31 49  1  0  0  0  0
 12 50  2  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
    7.8909   -5.4954    1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -4.7103    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -3.3311    1.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8143   -2.5696    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.5227    0.7992 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5771   -0.8477    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.7046   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -1.2657   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.0813   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.6385   -3.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -0.3575   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.1945   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.9533   -0.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5167    2.4197   -0.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9210    2.8451   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.8134   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    3.2070   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    3.6516   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    4.0536   -0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    3.6899    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    3.2931    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.8221   -1.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7147    3.4998   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    3.3594    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    4.0262    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    4.8881    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818    5.5692    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    5.0484   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    4.3778   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.3834   -1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9412    0.7725   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.5629   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -0.0053   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.1913   -4.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -0.3967   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.2066   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -0.5478    0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -1.1249    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9095   -2.4417    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -3.1018    1.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9329   -4.5401    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -4.7743    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589   -2.3803    1.7764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9906   -1.7847    3.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507   -1.3021    0.7272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3074   -1.9536   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743   -0.3510    0.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1370    0.6540    1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.3709   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.0232    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -0.5683    1.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9445    0.2663   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -1.2752    1.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1232   -0.4529    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562   -2.5899    1.8442 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2835   -3.3571    1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -5.8552    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779   -5.1489    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -4.6612    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050   -3.3682    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -2.0259   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -1.8509   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -1.5102   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.2577   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.4333    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    2.5909    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    2.4817   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    3.1750   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    5.0285   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    4.0451    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    3.3474    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    3.4590   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    2.7137    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    3.8956    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    6.4920    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    5.7195   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    4.5290   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    1.3467   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.8745   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.5501   -4.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -0.8478   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -1.2102    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -3.0493    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847   -5.1530    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5787   -4.9294    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217   -5.5619    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8201   -3.0655    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8762   -1.9198    3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0966   -0.7348    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062   -1.8484   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    0.1395   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854    1.3614    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    0.5088    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    0.4622    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    0.0596    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.2604   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187   -1.3936    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420   -0.5010    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0909   -2.3580    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173   -3.5779    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 50  2  0
 50 12  1  0
 12 11  2  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
 12 13  1  0
 13 14  1  0
 14 22  1  0
 22 30  1  0
 30 31  1  0
 31 49  2  0
 49 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36 35  2  0
 35 33  1  0
 33 34  1  0
 33 32  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  5 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  3  1  0
  8  7  1  0
 30 13  1  0
 32 31  1  0
 29 23  1  0
 21 15  1  0
 47 38  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  5 61  1  6
 50 94  1  0
 11 64  1  0
 10 63  1  0
  8 62  1  0
 13 65  1  1
 14 66  1  1
 22 72  1  6
 30 78  1  6
 49 93  1  0
 38 82  1  1
 40 83  1  1
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  1
 44 88  1  0
 45 89  1  1
 46 90  1  0
 47 91  1  6
 48 92  1  0
 35 81  1  0
 34 80  1  0
 32 79  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 51 95  1  1
 52 96  1  0
 53 97  1  6
 54 98  1  0
 55 99  1  1
 56100  1  0
M  END


  Mrv1652309032213492D          

 56 62  0  0  1  0            999 V2000
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  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
    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
    1.4289   -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
    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
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5600   -4.2959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7350   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -4.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.8792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -4.2959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5518   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -2.8669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4393   -2.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.1525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6768   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768   -2.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5018   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -3.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6768   -4.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -3.5814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0268   -4.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.5814    0.0000 C   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   -0.0000    0.0000 C   0  0  2  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
    2.8579    0.8250    0.0000 C   0  0  1  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
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
 36 49  2  0  0  0  0
 31 49  1  0  0  0  0
 12 50  2  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0174552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2)[C@H]2[C@H]([C@@H]([C@@H]2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
AQUVKJKVASGNFO-XSLSTOLESA-N

> <FORMULA>
C40H44O16

> <MOLECULAR_WEIGHT>
780.776

> <EXACT_MASS>
780.262935337

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09659429367935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1S,2S,3S,4S)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.1040388193333324

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.590148649160717

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09201902548904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946589249363

> <JCHEM_POLAR_SURFACE_AREA>
279.67999999999995

> <JCHEM_REFRACTIVITY>
193.15260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1S,2S,3S,4S)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.912  -8.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.372  -8.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.602  -9.353   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.938  -9.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.708  -8.019   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.248  -8.019   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.938  -6.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.602  -6.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -9.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -10.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -11.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -12.958   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -13.728   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001 -15.268   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667 -12.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -11.418   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.090  -8.019   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.630  -8.019   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.400  -9.353   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.940  -9.353   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.710 -10.686   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.710  -8.019   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.940  -6.685   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.710  -5.352   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.250  -5.352   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.020  -4.018   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.560  -4.018   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.330  -2.684   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.560  -1.351   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.330  -5.352   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.870  -5.352   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.560  -6.685   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.330  -8.019   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.020  -6.685   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.250  -8.019   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.400  -6.685   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   14   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   22   13   31                                                  
CONECT   31   30   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   36   31                                                       
CONECT   50   12    7                                                       
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
5,5'-[(1S)-3b,4a-Bis(4-hydroxyphenyl)cyclobutane-1a,2b-diyl]bis[3-(b-D-glucopyranosyloxy)phenol]	Generator
5,5'-[(1S)-3Β,4α-bis(4-hydroxyphenyl)cyclobutane-1α,2β-diyl]bis[3-(β-D-glucopyranosyloxy)phenol]	Generator

Chemical Formula

C₄₀H₄₄O₁₆

Average Mass

780.7760 Da

Monoisotopic Mass

780.26294 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1S,2S,3S,4S)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2)[C@H]2[C@H]([C@@H]([C@@H]2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

InChI Key

AQUVKJKVASGNFO-XSLSTOLESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Lignan glycoside
Stilbene glycoside
Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
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	1.9	ALOGPS
logP	1.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	279.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.15 m³·mol⁻¹	ChemAxon
Polarizability	78.1 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8503360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10327899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0174552)

MOL for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0174552 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1s,2s,3s,4s)-2-(3-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)