NP-MRD: Showing NP-Card for 3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate (NP0056397)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 02:11:27 UTC

Updated at

2022-04-28 02:11:27 UTC

NP-MRD ID

NP0056397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate

Description

(2S,3S)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate is found in Camellia sinensis , Myrica esculenta , Myrica rubra , Stryphnodendron adstringens , Syzygium aqueum and Syzygium samarangense. Based on a literature review very few articles have been published on (2S,3S)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204112D          

 66 73  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    2.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4223    3.0860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2427    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    3.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    4.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    6.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    6.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    7.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    7.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    6.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    3.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    2.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    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 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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -1.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.4924    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8 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
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
  4 32  1  0  0  0  0
  2 33  1  0  0  0  0
 34  1  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 49 55  1  0  0  0  0
 42 56  1  6  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 60 62  1  0  0  0  0
 59 63  1  0  0  0  0
 58 64  1  0  0  0  0
 38 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
    4.7383   -1.8168    3.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -1.3153    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.5379    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -0.2259    1.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9661    1.2354    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.9502    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    3.3041    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    3.9229    2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    4.0105    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    3.3960    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    4.1094    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    2.0325    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.3174   -0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0970    0.0436   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.0471   -2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    1.2834   -2.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.1480   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.3664   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -3.5694   -2.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.3758   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -1.1822   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.2459    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -0.0864    1.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735   -0.2679    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.8187    2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    0.6727    3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.7961    4.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -0.5926    4.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -0.6776    4.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -1.6970    3.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -2.9526    3.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -1.5221    2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.1265    0.5418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8259    1.0984   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344    2.0000   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    3.0428    0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    1.7817   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    2.7218   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1678    2.5181   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2073    3.4550   -1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144    1.3484   -2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4521    1.1726   -3.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    0.4030   -2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4112   -0.7654   -3.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.6429   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.2862    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -0.0473    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -0.7497    0.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7122   -0.8006   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.2778   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.1339   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.3003   -3.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.0928   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -1.1872   -4.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -2.2019   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -3.4515   -2.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -2.0382   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -1.5153    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.9501    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654   -1.1777   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859   -0.6182   -1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.9696    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212   -2.2228    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   -2.5399    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683   -3.3376    2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983   -2.3020    2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.7388    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    1.7739    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    1.4834    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    4.9083    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    5.0753    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    3.6830   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.9887   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.2829   -3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -1.1563   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -4.4331   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.3400   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.1021    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    1.8471    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    1.7102    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0074   -1.5822    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927   -3.8151    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -2.3883    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.0168    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    3.6362   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    4.2968   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5371    0.3188   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7252   -1.4915   -3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.1227   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -1.8291    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    1.2398   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.1908   -4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -2.0548   -4.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -3.6972   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -2.9386   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -0.3359   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496   -0.0241   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   -1.7914   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424   -3.7678    3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -2.7492    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 33 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6 46  2  0
 46 47  1  0
 47 48  1  0
 48  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 20 18  1  0
 32 24  1  0
 46 12  1  0
 66 58  1  0
 57 49  1  0
 21 14  1  0
  5  6  1  0
 45 37  1  0
 19 76  1  0
 17 75  1  0
 16 74  1  0
 13 73  1  6
 33 84  1  1
 38 85  1  0
 40 86  1  0
 42 87  1  0
 44 88  1  0
 45 89  1  0
 23 78  1  1
 20 77  1  0
 25 79  1  0
 27 80  1  0
 29 81  1  0
 31 82  1  0
 32 83  1  0
 11 72  1  0
  9 71  1  0
  8 70  1  0
 48 90  1  1
  4 67  1  1
  5 68  1  0
  5 69  1  0
 59 96  1  0
 61 97  1  0
 63 98  1  0
 65 99  1  0
 66100  1  0
 50 91  1  0
 52 92  1  0
 54 93  1  0
 56 94  1  0
 57 95  1  0
M  END


  Mrv1652304282204112D          

 66 73  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    2.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4223    3.0860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2427    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    3.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    4.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    6.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    6.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    7.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    7.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    6.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    3.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    2.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    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 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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -1.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.4924    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8 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
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
  4 32  1  0  0  0  0
  2 33  1  0  0  0  0
 34  1  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 49 55  1  0  0  0  0
 42 56  1  6  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 60 62  1  0  0  0  0
 59 63  1  0  0  0  0
 58 64  1  0  0  0  0
 38 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C2[C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C2=C1O[C@H]([C@H](C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2/t31-,34+,39-,40+,42+/m0/s1

> <INCHI_KEY>
OBAZBWUNTJYECH-RMTKVDBFSA-N

> <FORMULA>
C44H34O22

> <MOLECULAR_WEIGHT>
914.734

> <EXACT_MASS>
914.154172735

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
82.93422963318875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
5.677822137666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.280599475672979

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.754570871075414

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
394.74000000000007

> <JCHEM_REFRACTIVITY>
221.99920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.199   1.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.104   2.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.478   4.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.946   4.193   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.041   2.947   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.509   3.108   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.117   4.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.788   5.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.320   5.600   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.162   7.167   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.067   8.413   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.599   8.252   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.441   9.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.091   9.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.717  11.388   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.812  12.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.719  12.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.346  11.066   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.625  13.719   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.438  14.041   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.249  11.549   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.039   4.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.164   3.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.851   4.201   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.102   4.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.196   6.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.665   5.848   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.823   7.416   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.633   4.924   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.756   2.955   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.383   5.278   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.215   0.206   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.703  -2.141   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.466   2.786   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6   34                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23    8   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32    4                                                            
CONECT   33    2                                                            
CONECT   34    1   35   43                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   66                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   65                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   56                                                  
CONECT   43   42   34   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49                                                            
CONECT   56   42   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60                                                            
CONECT   63   59                                                            
CONECT   64   58                                                            
CONECT   65   38                                                            
CONECT   66   36                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-8-[(2R,3R,4R)-5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₄H₃₄O₂₂

Average Mass

914.7340 Da

Monoisotopic Mass

914.15417 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2[C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C2=C1O[C@H]([C@H](C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2/t31-,34+,39-,40+,42+/m0/s1

InChI Key

OBAZBWUNTJYECH-RMTKVDBFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Camellia sinensis	Plant	KNApSAcK
Morella esculenta	Plant	KNApSAcK
Morella rubra	Plant	KNApSAcK
Stryphnodendron adstringens	Plant	KNApSAcK
Syzygium aqueum	Plant	KNApSAcK
Syzygium samarangense	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.62	ALOGPS
logP	5.68	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	394.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	222 m³·mol⁻¹	ChemAxon
Polarizability	82.93 Å³	ChemAxon
Number of Rings	8	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

163081103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate (NP0056397)

MOL for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

3D MOL for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

3D SDF for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

3D-SDF for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

PDB for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

3D PDB for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

SMILES for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

INCHI for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

Structure for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)

3D Structure for NP0056397 (3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate)