NP-MRD: Showing NP-Card for 3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0313137)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 10:28:46 UTC

Updated at

2022-09-11 10:28:46 UTC

NP-MRD ID

NP0313137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Description

3-{4-[3-(4-{[1,1'-Biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Cystophora retroflexa and Sargassum spinuligerum. 3-{4-[3-(4-{[1,1'-Biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518142D          

 72 79  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    2.8579   -6.6000    0.0000 O   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
    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
    5.7158   -7.4250    0.0000 O   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
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  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
    2.1434   -8.6625    0.0000 C   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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   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
   -3.5724   -8.6625    0.0000 C   0  0  0  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
   -4.2868   -9.0750    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
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   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
   -4.2868   -7.4250    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
   -1.4289   -7.4250    0.0000 C   0  0  0  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
   -2.1434   -6.1875    0.0000 C   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
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -6.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -2.1434   -5.3625    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
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  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  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 35 55  1  0  0  0  0
 55 56  2  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
 29 58  2  0  0  0  0
 24 58  1  0  0  0  0
 58 59  1  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  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 60 67  1  0  0  0  0
 22 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 18 70  1  0  0  0  0
 16 71  2  0  0  0  0
 10 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -1.8772   -5.4793    2.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -4.7172    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -5.3386    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -4.6194   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -5.3044   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -3.2225   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -2.5733    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.1930    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -0.3500   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.1243   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.2931    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.1231    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    1.3649    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    2.2624    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.7962   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.9182   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.1849   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960    0.8914   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.0655    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -0.4563    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769   -0.2276    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3248    0.2834    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665    0.0221    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683    1.1124    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280    1.6025    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989    0.8360   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224   -0.5303   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2735    1.2699   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5764    2.6153    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8793    2.9874    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5282    3.4095    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134    2.9369    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    3.7692    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    1.4064   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979    2.2363   -1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.3650   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.7959   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -2.1063   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.9718   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.4451   -2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    2.2912   -3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    0.9911   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.1012   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.3089   -1.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.6880   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174    0.1797   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    1.5273   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891   -0.2941   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882   -1.6496   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5872   -2.1002   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5745   -1.1648   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7521   -0.8385   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9195   -1.4597   -3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7168    0.0386   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5513    0.6747   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    1.5582   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3862    0.3620   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3255    0.9897    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9869    2.0987    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6712    2.6065    1.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9604    2.6835    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2680    2.2742    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2315    2.8549    3.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5772    1.1271    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6366    0.5212    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9500   -0.5804    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020   -0.5453    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462   -0.8614    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -2.4848   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -2.1077   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -2.8982   -1.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -3.3218    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -6.0467    3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -6.4298    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -5.5836   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -2.6608   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.9958    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    2.7792    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -0.9604    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432   -0.8807    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022   -0.5781    3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5502   -1.1180   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0855    0.6192   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084    3.3380   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7244    4.4397    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7632    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    2.4611   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -1.0633   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -2.7603   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    1.3236   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    3.2762   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.2796   -2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.9652   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203    0.3781   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0445   -1.1729   -4.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592    0.2841   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7538    1.8517   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5022    3.4143    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7166    3.5932    2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8525    3.6010    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6278    0.7790    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8387   -1.0073   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541   -1.5408    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486   -3.5754   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -3.5779   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -2.8252    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 72  2  0
 72  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 34  2  0
 34 35  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 16 36  1  0
 36 37  2  0
 37 38  1  0
 10 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 67  2  0
 67 68  1  0
 67 57  1  0
 57 55  2  0
 55 56  1  0
 55 54  1  0
 54 52  2  0
 52 53  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 49 69  1  0
 69 70  2  0
 70 71  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
 43  9  2  0
 70 45  1  0
 37 12  1  0
 52 51  1  0
 65 58  1  0
 34 18  1  0
 32 25  1  0
  1 73  1  0
 72106  1  0
 14 77  1  0
 15 78  1  0
 20 79  1  0
 21 80  1  0
 23 81  1  0
 35 87  1  0
 27 82  1  0
 28 83  1  0
 30 84  1  0
 31 85  1  0
 33 86  1  0
 36 88  1  0
 38 89  1  0
 39 90  1  0
 41 91  1  0
 42 92  1  0
 47 93  1  0
 48 94  1  0
 68103  1  0
 56 97  1  0
 54 96  1  0
 53 95  1  0
 60 98  1  0
 61 99  1  0
 63100  1  0
 64101  1  0
 66102  1  0
 69104  1  0
 71105  1  0
  6 76  1  0
  5 75  1  0
  3 74  1  0
M  END


  Mrv1533004151518142D          

 72 79  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    2.8579   -6.6000    0.0000 O   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
    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
    5.7158   -7.4250    0.0000 O   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
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  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
    2.1434   -8.6625    0.0000 C   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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   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
   -3.5724   -8.6625    0.0000 C   0  0  0  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
   -4.2868   -9.0750    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
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   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
   -4.2868   -7.4250    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
   -1.4289   -7.4250    0.0000 C   0  0  0  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
   -2.1434   -6.1875    0.0000 C   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
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -6.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -2.1434   -5.3625    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
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  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  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 35 55  1  0  0  0  0
 55 56  2  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
 29 58  2  0  0  0  0
 24 58  1  0  0  0  0
 58 59  1  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  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 60 67  1  0  0  0  0
 22 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 18 70  1  0  0  0  0
 16 71  2  0  0  0  0
 10 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(OC2=C(OC3=C(O)C=C(OC4=C(O)C=C(O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C(=C(O)C=C3O)C3=C(O)C=C(O)C=C3O)C=C2O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O24/c49-16-1-17(50)3-21(2-16)70-48-36(71-44-30(60)10-22(11-31(44)61)68-46-34(64)14-28(58)40(42(46)66)38-24(54)4-18(51)5-25(38)55)8-20(53)9-37(48)72-45-32(62)12-23(13-33(45)63)69-47-35(65)15-29(59)41(43(47)67)39-26(56)6-19(52)7-27(39)57/h1-15,49-67H

> <INCHI_KEY>
USGRPTCRRGKDEP-UHFFFAOYSA-N

> <FORMULA>
C48H34O24

> <MOLECULAR_WEIGHT>
994.776

> <EXACT_MASS>
994.144001975

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
92.66995221551203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(3-{2,6-dihydroxy-4-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
7.001391343333335

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
6.122859773276

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.694044272461866

> <JCHEM_PKA_STRONGEST_BASIC>
-5.747759448927087

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
245.1715

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3-{2,6-dihydroxy-4-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.200 -11.389   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
CONECT   10    6   11   71                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   71                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   70                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   68                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   58                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   58                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   56                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   55                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44                                                            
CONECT   46   43   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   46   54                                                  
CONECT   54   53                                                            
CONECT   55   35   56                                                       
CONECT   56   55   31   57                                                  
CONECT   57   56                                                            
CONECT   58   29   24   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   60                                                       
CONECT   68   22   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   18                                                       
CONECT   71   16   10   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₃₄O₂₄

Average Mass

994.7760 Da

Monoisotopic Mass

994.14400 Da

IUPAC Name

2-[4-(3-{2,6-dihydroxy-4-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

Traditional Name

2-[4-(3-{2,6-dihydroxy-4-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

CAS Registry Number

Not Available

SMILES

OC1=CC(OC2=C(OC3=C(O)C=C(OC4=C(O)C=C(O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C(=C(O)C=C3O)C3=C(O)C=C(O)C=C3O)C=C2O)=CC(O)=C1

InChI Identifier

InChI=1S/C48H34O24/c49-16-1-17(50)3-21(2-16)70-48-36(71-44-30(60)10-22(11-31(44)61)68-46-34(64)14-28(58)40(42(46)66)38-24(54)4-18(51)5-25(38)55)8-20(53)9-37(48)72-45-32(62)12-23(13-33(45)63)69-47-35(65)15-29(59)41(43(47)67)39-26(56)6-19(52)7-27(39)57/h1-15,49-67H

InChI Key

USGRPTCRRGKDEP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystophora retroflexa	LOTUS Database	35616633
Sargassum spinuligerum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Biphenol
Diphenylether
Biphenyl
Diaryl ether
Benzenetriol
Phloroglucinol derivative
Resorcinol
Phenol ether
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.38	ALOGPS
logP	7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	430.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	245.17 m³·mol⁻¹	ChemAxon
Polarizability	92.67 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0313137)

MOL for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D MOL for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D SDF for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D-SDF for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

PDB for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D PDB for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

SMILES for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

INCHI for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

Structure for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D Structure for NP0313137 (3-{4-[3-(4-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2,6-dihydroxyphenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)