NP-MRD: Showing NP-Card for 3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol (NP0225436)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 04:09:28 UTC

Updated at

2022-09-06 04:09:28 UTC

NP-MRD ID

NP0225436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol

Description

3-[2-(3-Hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol is found in Pleione formosana. 3-[2-(3-Hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509142D          

 42 46  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   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 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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -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 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.8463    2.1574   -2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.8148   -2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.2422   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    0.0946   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.5312   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.4088   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.2361   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -1.1596   -3.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057   -2.2826   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -3.2307   -3.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -2.4781   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.5592   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -0.4813    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.6129    1.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.9008    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.4753    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.3418    3.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.5199    4.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    0.5288    5.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    1.7829    5.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.8132    6.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    1.9744    3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.9123    3.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -0.7654    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -1.3176    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.5989    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -1.4738    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -1.2712   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327   -2.0357   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -3.0099    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703   -3.2205    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -4.2000    2.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -2.4343    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.1779   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.0162   -2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    1.4228   -2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.9259   -3.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    3.2310   -3.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    4.0592   -2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    5.3877   -3.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    3.5904   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    2.2708   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    2.2812   -3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.7659   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    2.5826   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    1.5304   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.6531    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    0.6406   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.0220   -4.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.0648   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765   -3.3674   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.7070    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -1.0069    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -1.9454    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -2.2045    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.4762    4.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.4141    6.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    3.7457    5.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    2.9541    3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.1245    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -2.3627    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6484   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.3684    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.3982    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.5335   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540   -1.8946   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -3.6064    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -4.0017    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -2.5962    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -0.3448   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -0.5835   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.3026   -4.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    3.5881   -5.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    6.1307   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    4.2481   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    1.8709   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 24 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 34  3  1  0
 42 36  1  0
 12  6  1  0
 23 17  1  0
 33 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 33 69  1  0
 35 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
M  END


  Mrv1533004241509142D          

 42 46  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   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 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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -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 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC2=CC=C(O)C=C2)C(O)=C(CC2=CC=C(O)C=C2)C(CCC2=CC=CC(O)=C2)=C1CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H34O6/c1-42-36-33(21-25-7-14-28(38)15-8-25)31(18-11-23-3-2-4-30(40)19-23)32(20-24-5-12-27(37)13-6-24)35(41)34(36)22-26-9-16-29(39)17-10-26/h2-10,12-17,19,37-41H,11,18,20-22H2,1H3

> <INCHI_KEY>
DOSUIHOTANJWQY-UHFFFAOYSA-N

> <FORMULA>
C36H34O6

> <MOLECULAR_WEIGHT>
562.662

> <EXACT_MASS>
562.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.816785059081454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
9.109492715000002

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.764580137895765

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362430689564897

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835655847782503

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
165.97549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   15   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27                                                       
CONECT   34   24    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄O₆

Average Mass

562.6620 Da

Monoisotopic Mass

562.23554 Da

IUPAC Name

3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol

Traditional Name

3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(CC2=CC=C(O)C=C2)C(O)=C(CC2=CC=C(O)C=C2)C(CCC2=CC=CC(O)=C2)=C1CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H34O6/c1-42-36-33(21-25-7-14-28(38)15-8-25)31(18-11-23-3-2-4-30(40)19-23)32(20-24-5-12-27(37)13-6-24)35(41)34(36)22-26-9-16-29(39)17-10-26/h2-10,12-17,19,37-41H,11,18,20-22H2,1H3

InChI Key

DOSUIHOTANJWQY-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
Pleione formosana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Stilbene
Diphenylmethane
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen 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	5.47	ALOGPS
logP	9.11	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	165.98 m³·mol⁻¹	ChemAxon
Polarizability	60.82 Å³	ChemAxon
Number of Rings	5	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

129882056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol (NP0225436)

MOL for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

3D MOL for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

3D SDF for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

3D-SDF for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

PDB for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

3D PDB for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

SMILES for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

INCHI for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

Structure for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)

3D Structure for NP0225436 (3-[2-(3-hydroxyphenyl)ethyl]-2,4,6-tris[(4-hydroxyphenyl)methyl]-5-methoxyphenol)