NP-MRD: Showing NP-Card for [Epigallocatechin-(4->8)]3-epigallocatechin (NP0056299)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-28 02:06:52 UTC

Updated at

2022-04-28 02:06:52 UTC

NP-MRD ID

NP0056299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[Epigallocatechin-(4->8)]3-epigallocatechin

Description

(2R,3R,4R)-8-[(2R,3R,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-3,5,7-trihydroxy-4-[(2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 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''. [Epigallocatechin-(4->8)]3-epigallocatechin is found in Croton lechleri . It was first documented in 2000 (PMID: 35476376). Based on a literature review a significant number of articles have been published on (2R,3R,4R)-8-[(2R,3R,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-3,5,7-trihydroxy-4-[(2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (PMID: 35477185) (PMID: 35477184) (PMID: 35477183) (PMID: 35477182).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204062D          

 88 99  0  0  1  0            999 V2000
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    1.4289   -1.6500    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -4.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -6.7576    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
  4 16  1  1  0  0  0
  3 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 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
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
 21 33  1  1  0  0  0
 20 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  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
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 43 49  1  0  0  0  0
 38 50  1  1  0  0  0
 37 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  6  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 55 67  1  6  0  0  0
 53 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 51 70  1  0  0  0  0
 70 71  1  0  0  0  0
 68 72  1  0  0  0  0
 36 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 34 75  1  0  0  0  0
 75 76  1  0  0  0  0
 73 77  1  0  0  0  0
 19 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 17 80  1  0  0  0  0
 80 81  1  0  0  0  0
 78 82  1  0  0  0  0
  2 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
  1 86  1  0  0  0  0
 85 87  1  0  0  0  0
 83 88  1  0  0  0  0
M  END

     RDKit          3D

138149  0  0  0  0  0  0  0  0999 V2000
    8.6071   -3.2953    0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -2.2201    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -2.4475   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -1.3926   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -1.6511   -2.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -0.0923   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418    0.1475    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913   -0.9211    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    1.4277    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    2.5305   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3556    3.7821    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    4.0467    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408    5.2195    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2473    5.4415    2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    6.1896    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737    7.3393    2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    5.9439    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244    6.8855    1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125    4.7455    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.1866   -0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1227    1.8819    0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    1.0240   -1.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2444    0.6567   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.7823   -3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.2407   -4.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.4317   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.0321   -2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -0.3657   -3.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.1659   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1839   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0368    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.4901    1.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0800   -1.8433    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -2.7672    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -4.0220    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -4.9675    0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -4.3487    2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -5.6058    2.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -3.3902    3.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -3.6738    4.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.1200    3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4213    0.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5964   -1.4848    1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -0.6467   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3062    0.0987   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.4432   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    2.0855   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    2.0807   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    1.4497   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    2.1508   -1.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.1255   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.5225   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.9078   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.2086    0.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0659   -3.6623    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -4.3938    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -5.7450    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -6.4732    2.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -6.4339    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -7.8078    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -5.7476   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -6.4107   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -4.3803   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -1.3595    0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1082   -2.2560   -0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -0.6743   -1.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0761   -0.3107   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926   -0.3395   -3.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987   -0.7371   -4.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    0.0038   -4.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4494    0.4106   -3.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108    0.7659   -4.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    0.4588   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    0.0992   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    0.1545   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    0.4170    0.8667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1029    1.8279    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    2.1996    2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    3.4851    3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    3.8593    4.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    4.4838    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012    5.7971    2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    4.1325    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    5.1173    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    2.8195    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5245    0.1557    0.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6520    0.3948    0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5607    0.8867   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4592   -3.5911    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -3.4800   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -2.5803   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8771   -0.7633    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318    2.4885   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3844    3.2870    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719    6.2988    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    8.1181    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    7.7458    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    4.6245    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    3.0384   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    2.3258    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    1.4127   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.5367   -4.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.5345   -4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.2806   -4.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.1929    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -2.5045   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -4.7731   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -6.3000    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -4.5952    5.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.3959    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.4999    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3318    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.7151   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    3.0411   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    3.1480   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    3.1071   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -1.9876    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -3.8953    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -5.9586    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -8.3454    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -7.3938   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -3.8648   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.6772    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259   -2.4646    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -1.6016   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.9960   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3960   -0.0253   -5.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4306    1.0721   -3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747   -0.2389    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665    1.4484    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    3.2408    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    6.0830    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333    4.8750   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699    2.6450   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5441   -0.9333   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5832    0.0520    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841    1.9707   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.6156   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
 87 86  1  0
 86 88  1  0
 88 73  1  0
 73 71  2  0
 71 72  1  0
 71 70  1  0
 70 68  2  0
 68 69  1  0
 68 67  1  0
 67 66  1  0
 66 64  1  0
 64 65  1  0
 64 54  1  0
 54 53  1  0
 53 52  1  0
 52 45  2  0
 45 44  1  0
 44 42  1  0
 42 43  1  0
 42 32  1  0
 32 31  1  0
 31 30  1  0
 30 23  2  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 10  1  0
 10  9  1  0
  9  7  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2  8  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  2  0
 67 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 79 81  2  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 83 85  2  0
 76 86  1  0
 85 77  1  0
 74 73  1  0
 51 66  1  0
 63 55  1  0
 51 52  1  0
 29 44  1  0
 41 33  1  0
 29 30  1  0
  6 22  1  0
 19 11  1  0
  8  7  1  0
 87136  1  0
 86135  1  6
 88137  1  0
 88138  1  0
 72128  1  0
 70127  1  0
 69126  1  0
 66125  1  6
 64123  1  1
 65124  1  0
 54117  1  1
 44113  1  1
 42111  1  1
 43112  1  0
 32105  1  1
 22101  1  6
 20 99  1  6
 21100  1  0
 10 93  1  6
  5 91  1  0
  3 90  1  0
  1 89  1  0
  8 92  1  0
 12 94  1  0
 14 95  1  0
 16 96  1  0
 18 97  1  0
 19 98  1  0
 25102  1  0
 26103  1  0
 28104  1  0
 34106  1  0
 36107  1  0
 38108  1  0
 40109  1  0
 41110  1  0
 47114  1  0
 48115  1  0
 50116  1  0
 56118  1  0
 58119  1  0
 60120  1  0
 62121  1  0
 63122  1  0
 76129  1  1
 78130  1  0
 80131  1  0
 82132  1  0
 84133  1  0
 85134  1  0
M  END


  Mrv1652304282204062D          

 88 99  0  0  1  0            999 V2000
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    1.4289   -1.6500    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -4.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -6.7576    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
  4 16  1  1  0  0  0
  3 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 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
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
 21 33  1  1  0  0  0
 20 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  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
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 43 49  1  0  0  0  0
 38 50  1  1  0  0  0
 37 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  6  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 55 67  1  6  0  0  0
 53 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 51 70  1  0  0  0  0
 70 71  1  0  0  0  0
 68 72  1  0  0  0  0
 36 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 34 75  1  0  0  0  0
 75 76  1  0  0  0  0
 73 77  1  0  0  0  0
 19 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 17 80  1  0  0  0  0
 80 81  1  0  0  0  0
 78 82  1  0  0  0  0
  2 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
  1 86  1  0  0  0  0
 85 87  1  0  0  0  0
 83 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@H]7[C@@H](O)[C@H](OC8=C7C(O)=CC(O)=C8)C7=CC(O)=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC(O)=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2O[C@H]1C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H50O28/c61-19-9-22(63)38-37(10-19)85-55(16-3-30(71)48(79)31(72)4-16)51(82)44(38)40-24(65)13-26(67)42-46(53(84)57(87-59(40)42)18-7-34(75)50(81)35(76)8-18)43-27(68)14-25(66)41-45(52(83)56(88-60(41)43)17-5-32(73)49(80)33(74)6-17)39-23(64)12-21(62)20-11-36(77)54(86-58(20)39)15-1-28(69)47(78)29(70)2-15/h1-10,12-14,36,44-46,51-57,61-84H,11H2/t36-,44-,45-,46+,51+,52+,53+,54-,55+,56+,57+/m0/s1

> <INCHI_KEY>
OQMLNDHISZBLCU-WIIWJVPCSA-N

> <FORMULA>
C60H50O28

> <MOLECULAR_WEIGHT>
1219.032

> <EXACT_MASS>
1218.24886097

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
116.75121621968056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.542759723666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.744704295514591

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.312309037794488

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011009389155597

> <JCHEM_POLAR_SURFACE_AREA>
522.4400000000002

> <JCHEM_REFRACTIVITY>
299.4482

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

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

> <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      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.239 -15.876   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.906 -11.256   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.574  -6.636   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -3.573  -3.374   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.240  -7.994   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -8.907 -12.614   0.000  0.00  0.00           O+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3   83                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    9                                                            
CONECT   16    4                                                            
CONECT   17    3   18   80                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26                                                            
CONECT   33   21                                                            
CONECT   34   20   35   75                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   73                                                  
CONECT   37   36   38   51                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   44                                                            
CONECT   49   43                                                            
CONECT   50   38                                                            
CONECT   51   37   52   70                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   68                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   67                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62                                                            
CONECT   65   61                                                            
CONECT   66   60                                                            
CONECT   67   55                                                            
CONECT   68   53   69   72                                                  
CONECT   69   68   70                                                       
CONECT   70   69   51   71                                                  
CONECT   71   70                                                            
CONECT   72   68                                                            
CONECT   73   36   74   77                                                  
CONECT   74   73   75                                                       
CONECT   75   74   34   76                                                  
CONECT   76   75                                                            
CONECT   77   73                                                            
CONECT   78   19   79   82                                                  
CONECT   79   78   80                                                       
CONECT   80   79   17   81                                                  
CONECT   81   80                                                            
CONECT   82   78                                                            
CONECT   83    2   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85    1                                                       
CONECT   87   85                                                            
CONECT   88   83                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₅₀O₂₈

Average Mass

1219.0320 Da

Monoisotopic Mass

1218.24886 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@H]7[C@@H](O)[C@H](OC8=C7C(O)=CC(O)=C8)C7=CC(O)=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC(O)=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2O[C@H]1C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C60H50O28/c61-19-9-22(63)38-37(10-19)85-55(16-3-30(71)48(79)31(72)4-16)51(82)44(38)40-24(65)13-26(67)42-46(53(84)57(87-59(40)42)18-7-34(75)50(81)35(76)8-18)43-27(68)14-25(66)41-45(52(83)56(88-60(41)43)17-5-32(73)49(80)33(74)6-17)39-23(64)12-21(62)20-11-36(77)54(86-58(20)39)15-1-28(69)47(78)29(70)2-15/h1-10,12-14,36,44-46,51-57,61-84H,11H2/t36-,44-,45-,46+,51+,52+,53+,54-,55+,56+,57+/m0/s1

InChI Key

OQMLNDHISZBLCU-WIIWJVPCSA-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
Croton lechleri	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

C-type proanthocyanidin
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
1-benzopyran
Benzopyran
Chromane
Pyrogallol derivative
Benzenetriol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	3.52	ALOGPS
logP	4.54	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	522.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	299.45 m³·mol⁻¹	ChemAxon
Polarizability	116.75 Å³	ChemAxon
Number of Rings	12	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

163183862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagendra L, Boro H, Mannar V: Bacterial Infections in Diabetes. 2000. [PubMed:35476376 ]
Mungmunpuntipantip R, Wiwanitkit V: Antineutrophil cytoplasmic antibody, glomerulonephritis and inactivated SARS-CoV-2 vaccine: comment on the article by Garcia et al. ACR Open Rheumatol. 2022 Apr 27. doi: 10.1002/acr2.11438. [PubMed:35477185 ]
Zhang J, Bellocco R, Sandborgh-Englund G, Yu J, Sallberg Chen M, Ye W: Poor oral health and esophageal cancer risk: a nationwide cohort study. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694791. doi: 10.1158/1055-9965.EPI-22-0151. [PubMed:35477184 ]
Silva TCD, Santos WAD, Pinto SAG, Rocha PRD, Hurtado ECP, Bonamin LV: Phenotypic Changes in Mammary Adenocarcinoma (4T1) cells In Vitro after Treatment with Carcinosinum. Homeopathy. 2022 Apr 27. doi: 10.1055/s-0041-1740967. [PubMed:35477183 ]
Mukherjee S, Bandlamudi C, Hellmann MD, Kemel Y, Drill E, Rizvi H, Tkachuk K, Khurram A, Walsh MF, Zauderer MG, Mandelker D, Topka S, Zehir A, Srinivasan P, Esai Selvan M, Carlo MI, Cadoo KA, Latham A, Hamilton JG, Liu YL, Lipkin SM, Belhadj S, Bond GL, Gumus ZH, Klein RJ, Ladanyi M, Solit DB, Robson ME, Jones DR, Kris MG, Vijai J, Stadler ZK, Amos CI, Taylor BS, Berger MF, Rudin CM, Offit K: Germline Pathogenic Variants Impact Clinicopathology of Advanced Lung Cancer. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694787. doi: 10.1158/1055-9965.EPI-21-1287. [PubMed:35477182 ]

Showing NP-Card for [Epigallocatechin-(4->8)]3-epigallocatechin (NP0056299)

MOL for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

3D MOL for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

3D SDF for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

3D-SDF for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

PDB for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

3D PDB for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

SMILES for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

INCHI for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

Structure for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)

3D Structure for NP0056299 ([Epigallocatechin-(4->8)]3-epigallocatechin)