NP-MRD: Showing NP-Card for 4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate (NP0205066)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 00:53:43 UTC

Updated at

2022-09-05 00:53:43 UTC

NP-MRD ID

NP0205066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate

Description

2,4-Dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl 2-phenylacetate belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate is found in Thelephora ganbajun. Based on a literature review very few articles have been published on 2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl 2-phenylacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202532D          

 42 46  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    5.0013    2.0625    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
    4.2868    3.3000    0.0000 C   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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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  2  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.2891   -0.1823   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -1.2861   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -2.2408   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705   -1.8149   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -2.2108    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939   -1.8303    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8845   -1.0750   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -0.7012   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161   -1.0779   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.5906   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.8090    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.1515   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -0.1841   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -0.4832   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.5041   -4.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -0.2235   -4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.2541   -6.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.0738   -4.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    0.0906   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    0.6617   -0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4482   -0.1101    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    0.0211    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    0.9279   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -0.8927    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -0.5333    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.2158   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.9231   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    0.0217   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    0.6808    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    0.4062    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    1.3955    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.7022    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.7317    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.4061    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    0.7719    4.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.4383    5.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    2.7263    4.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    3.4071    6.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    3.3721    3.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.6829    2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -0.6858    1.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6081   -1.0836    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -3.2607   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -2.3628   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.7903    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7282   -2.1029    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -0.8176   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991   -0.1096   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -0.7605   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.7075   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -0.7426   -4.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.5781   -6.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    0.2960   -4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.3507   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.4255   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -0.7662    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.9314    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -1.9584   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -1.4547   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    0.2313   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    1.4259    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.9337    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    3.2356    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.2345    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.9485    6.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849    3.3102    6.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    4.3685    3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    3.1720    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -1.3563    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3737    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 11  1  0
 11 10  1  0
 10  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 11 12  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 33 41  1  0
 40 34  1  0
 19 13  1  0
  9  4  1  0
 30 25  1  0
 42 70  1  0
 41 69  1  1
  3 43  1  0
  3 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 20 55  1  6
 24 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
M  END


  Mrv1652309052202532D          

 42 46  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    5.0013    2.0625    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
    4.2868    3.3000    0.0000 C   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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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  2  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC(=O)CC2=CC=CC=C2)=C(C(OC(=O)CC2=CC=CC=C2)C(O)=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O8/c35-25-15-11-23(12-16-25)29-31(39)33(41-27(37)19-21-7-3-1-4-8-21)30(24-13-17-26(36)18-14-24)34(32(29)40)42-28(38)20-22-9-5-2-6-10-22/h1-18,31,34-36,39-40H,19-20H2

> <INCHI_KEY>
LFIMSBYLXLAVRC-UHFFFAOYSA-N

> <FORMULA>
C34H28O8

> <MOLECULAR_WEIGHT>
564.59

> <EXACT_MASS>
564.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.867149866304636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl 2-phenylacetate

> <JCHEM_LOGP>
4.897365522333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.129393649600662

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.100717233102823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6405440700313045

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
156.80940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   33   11   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl 2-phenylacetic acid	Generator

Chemical Formula

C₃₄H₂₈O₈

Average Mass

564.5900 Da

Monoisotopic Mass

564.17842 Da

IUPAC Name

2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl 2-phenylacetate

Traditional Name

2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-[(2-phenylacetyl)oxy]cyclohexa-2,5-dien-1-yl phenylacetate

CAS Registry Number

Not Available

SMILES

OC1C(OC(=O)CC2=CC=CC=C2)=C(C(OC(=O)CC2=CC=CC=C2)C(O)=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H28O8/c35-25-15-11-23(12-16-25)29-31(39)33(41-27(37)19-21-7-3-1-4-8-21)30(24-13-17-26(36)18-14-24)34(32(29)40)42-28(38)20-22-9-5-2-6-10-22/h1-18,31,34-36,39-40H,19-20H2

InChI Key

LFIMSBYLXLAVRC-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
Thelephora ganbajun	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Enol ester
Secondary alcohol
Carboxylic acid ester
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.9	ChemAxon
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.81 m³·mol⁻¹	ChemAxon
Polarizability	57.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

78435566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate (NP0205066)

MOL for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

3D MOL for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

3D SDF for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

3D-SDF for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

PDB for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

3D PDB for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

SMILES for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

INCHI for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

Structure for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)

3D Structure for NP0205066 (4,6-dihydroxy-2,5-bis(4-hydroxyphenyl)-3-[(2-phenylacetyl)oxy]cyclohexa-1,4-dien-1-yl 2-phenylacetate)