NP-MRD: Showing NP-Card for tetraorcinol A (NP0040630)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:44:32 UTC

Updated at

2021-06-30 00:14:39 UTC

NP-MRD ID

NP0040630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetraorcinol A

Provided By

JEOL Database JEOL Logo

Description

3-{3-[3-(3-Hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. tetraorcinol A is found in Aspergillus versicolor LCJ-5-4. tetraorcinol A was first documented in 2011 (Zhuang, Y., et al.). Based on a literature review very few articles have been published on 3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100443D          

 59 62  0  0  0  0            999 V2000
    5.8654    0.1930   -3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1064   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.3830   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.6439   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.8981   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6546   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.6169   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.6548   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4512   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.8843   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7669   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.1306   -3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    1.2081   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.7644   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.2210    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.6365    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    2.4871    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.9682    3.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.8766    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5822    4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.2673    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.6191    3.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.3747    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -3.4165    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -4.2178    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -5.3474    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9864    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.9645    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.7846    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -2.1518    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.2555    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.9132   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.9009   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.9768   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.6939   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.5246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -2.1779   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.8867    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.8574   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.5478   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.9516   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.3283   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.5331   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.1201   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    3.5571    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.4713    6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.9967    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.8624    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.1551    5.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -3.5894    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -5.1180   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -6.2625    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -5.5254   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -4.6101    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -2.1807    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3539    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4057    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3830    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.9074   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
 33  7  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  2  0  0  0  0
  3  2  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  2  0  0  0  0
 21 31  2  0  0  0  0
 31 16  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  2  0  0  0  0
 22 23  1  0  0  0  0
 11 13  2  0  0  0  0
 23 24  2  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 25 27  2  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 14 32  2  0  0  0  0
 28 30  2  0  0  0  0
 30 23  1  0  0  0  0
 32  9  1  0  0  0  0
 28 29  1  0  0  0  0
  2 33  1  0  0  0  0
 25 26  1  0  0  0  0
  3 37  1  0  0  0  0
 33 59  1  0  0  0  0
  6 39  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 38  1  0  0  0  0
 10 40  1  0  0  0  0
 13 44  1  0  0  0  0
 32 58  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 17 45  1  0  0  0  0
 20 49  1  0  0  0  0
 31 57  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 24 50  1  0  0  0  0
 27 54  1  0  0  0  0
 30 56  1  0  0  0  0
 29 55  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.8654    0.1930   -3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1064   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.3830   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.6439   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.8981   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6546   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.6169   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.6548   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4512   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.8843   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7669   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.1306   -3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    1.2081   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.7644   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.2210    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.6365    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    2.4871    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.9682    3.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.8766    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5822    4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.2673    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.6191    3.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.3747    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -3.4165    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -4.2178    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -5.3474    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9864    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.9645    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.7846    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -2.1518    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.2555    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.9132   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.9009   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.9768   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.6939   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.5246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -2.1779   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.8867    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.8574   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.5478   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.9516   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.3283   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.5331   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.1201   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    3.5571    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.4713    6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.9967    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.8624    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.1551    5.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -3.5894    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -5.1180   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -6.2625    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -5.5254   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -4.6101    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -2.1807    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3539    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4057    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3830    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.9074   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  4  5  1  0
 11 12  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 33  7  2  0
 17 18  1  0
  8  9  1  0
 18 20  2  0
  3  2  2  0
 20 21  1  0
  9 10  2  0
 21 31  2  0
 31 16  1  0
  7  6  1  0
 18 19  1  0
 10 11  1  0
 21 22  1  0
  6  4  2  0
 22 23  1  0
 11 13  2  0
 23 24  2  0
  4  3  1  0
 24 25  1  0
 13 14  1  0
 25 27  2  0
  2  1  1  0
 27 28  1  0
 14 32  2  0
 28 30  2  0
 30 23  1  0
 32  9  1  0
 28 29  1  0
  2 33  1  0
 25 26  1  0
  3 37  1  0
 33 59  1  0
  6 39  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 38  1  0
 10 40  1  0
 13 44  1  0
 32 58  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 17 45  1  0
 20 49  1  0
 31 57  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 24 50  1  0
 27 54  1  0
 30 56  1  0
 29 55  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END


  Mrv1652306212100443D          

 59 62  0  0  0  0            999 V2000
    5.8654    0.1930   -3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1064   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.3830   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.6439   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.8981   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6546   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.6169   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.6548   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4512   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.8843   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7669   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.1306   -3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    1.2081   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.7644   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.2210    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.6365    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    2.4871    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.9682    3.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.8766    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5822    4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.2673    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.6191    3.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.3747    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -3.4165    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -4.2178    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -5.3474    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9864    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.9645    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.7846    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -2.1518    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.2555    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.9132   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.9009   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.9768   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.6939   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.5246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -2.1779   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.8867    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.8574   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.5478   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.9516   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.3283   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.5331   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.1201   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    3.5571    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.4713    6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.9967    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.8624    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.1551    5.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -3.5894    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -5.1180   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -6.2625    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -5.5254   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -4.6101    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -2.1807    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3539    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4057    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3830    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.9074   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
 33  7  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  2  0  0  0  0
  3  2  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  2  0  0  0  0
 21 31  2  0  0  0  0
 31 16  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  2  0  0  0  0
 22 23  1  0  0  0  0
 11 13  2  0  0  0  0
 23 24  2  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 25 27  2  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 14 32  2  0  0  0  0
 28 30  2  0  0  0  0
 30 23  1  0  0  0  0
 32  9  1  0  0  0  0
 28 29  1  0  0  0  0
  2 33  1  0  0  0  0
 25 26  1  0  0  0  0
  3 37  1  0  0  0  0
 33 59  1  0  0  0  0
  6 39  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 38  1  0  0  0  0
 10 40  1  0  0  0  0
 13 44  1  0  0  0  0
 32 58  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 17 45  1  0  0  0  0
 20 49  1  0  0  0  0
 31 57  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 24 50  1  0  0  0  0
 27 54  1  0  0  0  0
 30 56  1  0  0  0  0
 29 55  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC2=C([H])C(=C([H])C(OC3=C([H])C(=C([H])C(OC4=C([H])C(=C([H])C(O[H])=C4[H])C([H])([H])[H])=C3[H])C([H])([H])[H])=C2[H])C([H])([H])[H])=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O5/c1-17-5-21(29)13-23(7-17)31-25-9-19(3)11-27(15-25)33-28-12-20(4)10-26(16-28)32-24-8-18(2)6-22(30)14-24/h5-16,29-30H,1-4H3

> <INCHI_KEY>
GCRXOPLXXKJFAD-UHFFFAOYSA-N

> <FORMULA>
C28H26O5

> <MOLECULAR_WEIGHT>
442.511

> <EXACT_MASS>
442.178023937

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63985753298856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.920662279

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.523385238184705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921325246856897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2281858924439155

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
128.90699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.8654    0.1930   -3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1064   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.3830   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.6439   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.8981   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6546   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.6169   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.6548   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4512   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.8843   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7669   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.1306   -3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    1.2081   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.7644   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.2210    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.6365    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    2.4871    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.9682    3.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.8766    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5822    4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.2673    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.6191    3.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.3747    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -3.4165    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -4.2178    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -5.3474    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9864    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.9645    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.7846    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -2.1518    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.2555    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.9132   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.9009   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.9768   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.6939   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.5246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -2.1779   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.8867    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.8574   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.5478   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.9516   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.3283   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.5331   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.1201   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    3.5571    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.4713    6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.9967    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.8624    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.1551    5.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -3.5894    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -5.1180   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -6.2625    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -5.5254   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -4.6101    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -2.1807    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3539    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4057    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3830    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.9074   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  4  5  1  0
 11 12  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 33  7  2  0
 17 18  1  0
  8  9  1  0
 18 20  2  0
  3  2  2  0
 20 21  1  0
  9 10  2  0
 21 31  2  0
 31 16  1  0
  7  6  1  0
 18 19  1  0
 10 11  1  0
 21 22  1  0
  6  4  2  0
 22 23  1  0
 11 13  2  0
 23 24  2  0
  4  3  1  0
 24 25  1  0
 13 14  1  0
 25 27  2  0
  2  1  1  0
 27 28  1  0
 14 32  2  0
 28 30  2  0
 30 23  1  0
 32  9  1  0
 28 29  1  0
  2 33  1  0
 25 26  1  0
  3 37  1  0
 33 59  1  0
  6 39  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 38  1  0
 10 40  1  0
 13 44  1  0
 32 58  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 17 45  1  0
 20 49  1  0
 31 57  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 24 50  1  0
 27 54  1  0
 30 56  1  0
 29 55  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.865   0.193  -3.047  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.643  -0.106  -2.233  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.447  -1.383  -1.690  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334  -1.644  -0.895  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.210  -2.898  -0.372  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.393  -0.655  -0.636  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.582   0.617  -1.179  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.717   1.655  -0.917  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.387   1.451  -1.213  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.042   0.884  -2.419  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.411   0.767  -2.699  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.872   0.131  -3.976  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.340   1.208  -1.749  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.903   1.764  -0.546  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.855   2.221   0.336  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.864   1.637   1.584  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.050   2.487   2.677  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.115   1.968   3.976  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.350   2.877   5.146  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.026   0.582   4.160  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.841  -0.267   3.065  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.805  -1.619   3.336  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.926  -2.375   2.595  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.449  -3.417   1.826  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.597  -4.218   1.057  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.147  -5.347   0.238  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.216  -3.986   1.108  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.292  -2.965   1.907  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.646  -2.785   1.923  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.550  -2.152   2.656  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.779   0.256   1.772  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.541   1.913  -0.283  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.711   0.901  -1.951  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.662   0.977  -3.784  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.194  -0.694  -3.599  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.678   0.525  -2.394  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.166  -2.178  -1.873  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.511  -2.887   0.315  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.523  -0.857  -0.021  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.688   0.548  -3.152  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.965  -0.952  -3.842  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.165   0.328  -4.788  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.843   0.533  -4.286  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.407   1.120  -1.938  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.146   3.557   2.507  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.890   2.471   6.053  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.424   2.997   5.317  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.906   3.862   4.970  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.104   0.155   5.157  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.523  -3.589   1.821  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.158  -5.118  -0.114  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.180  -6.263   0.837  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.528  -5.525  -0.648  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.466  -4.610   0.535  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.862  -2.181   2.658  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.160  -1.354   3.279  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.691  -0.406   0.916  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.204   2.383   0.636  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.854   1.907  -2.336  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   33                                                  
CONECT    3    2    4   37                                                  
CONECT    4    5    6    3                                                  
CONECT    5    4   38                                                       
CONECT    6    7    4   39                                                  
CONECT    7    8   33    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11   40                                                  
CONECT   11   12   10   13                                                  
CONECT   12   11   41   42   43                                             
CONECT   13   11   14   44                                                  
CONECT   14   15   13   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   46   47   48                                             
CONECT   20   18   21   49                                                  
CONECT   21   20   31   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   51   52   53                                             
CONECT   27   25   28   54                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   55                                                       
CONECT   30   28   23   56                                                  
CONECT   31   21   16   57                                                  
CONECT   32   14    9   58                                                  
CONECT   33    7    2   59                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    5.8654    0.1930   -3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1064   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.3830   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.6439   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.8981   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6546   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.6169   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.6548   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4512   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.8843   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7669   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.1306   -3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    1.2081   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.7644   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.2210    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.6365    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    2.4871    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.9682    3.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.8766    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5822    4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.2673    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.6191    3.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.3747    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -3.4165    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -4.2178    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -5.3474    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9864    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.9645    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -2.7846    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -2.1518    2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.2555    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.9132   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.9009   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.9768   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.6939   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.5246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -2.1779   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.8867    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.8574   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.5478   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.9516   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.3283   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.5331   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.1201   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    3.5571    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.4713    6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    2.9967    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.8624    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.1551    5.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -3.5894    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -5.1180   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -6.2625    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -5.5254   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -4.6101    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -2.1807    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3539    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4057    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3830    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.9074   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  4  5  1  0
 11 12  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 33  7  2  0
 17 18  1  0
  8  9  1  0
 18 20  2  0
  3  2  2  0
 20 21  1  0
  9 10  2  0
 21 31  2  0
 31 16  1  0
  7  6  1  0
 18 19  1  0
 10 11  1  0
 21 22  1  0
  6  4  2  0
 22 23  1  0
 11 13  2  0
 23 24  2  0
  4  3  1  0
 24 25  1  0
 13 14  1  0
 25 27  2  0
  2  1  1  0
 27 28  1  0
 14 32  2  0
 28 30  2  0
 30 23  1  0
 32  9  1  0
 28 29  1  0
  2 33  1  0
 25 26  1  0
  3 37  1  0
 33 59  1  0
  6 39  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 38  1  0
 10 40  1  0
 13 44  1  0
 32 58  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 17 45  1  0
 20 49  1  0
 31 57  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 24 50  1  0
 27 54  1  0
 30 56  1  0
 29 55  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆O₅

Average Mass

442.5110 Da

Monoisotopic Mass

442.17802 Da

IUPAC Name

3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

Traditional Name

3-{3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy}-5-methylphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC2=C([H])C(=C([H])C(OC3=C([H])C(=C([H])C(OC4=C([H])C(=C([H])C(O[H])=C4[H])C([H])([H])[H])=C3[H])C([H])([H])[H])=C2[H])C([H])([H])[H])=C([H])C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H26O5/c1-17-5-21(29)13-23(7-17)31-25-9-19(3)11-27(15-25)33-28-12-20(4)10-26(16-28)32-24-8-18(2)6-22(30)14-24/h5-16,29-30H,1-4H3

InChI Key

GCRXOPLXXKJFAD-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMDO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus versicolor LCJ-5-4	JEOL database	Zhuang, Y., et al, Tetrahedron, 67, 7085 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	6.61	ALOGPS
logP	7.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.91 m³·mol⁻¹	ChemAxon
Polarizability	47.64 Å³	ChemAxon
Number of Rings	4	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

29214488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53494874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhuang, Y., et al. (2011). Zhuang, Y., et al, Tetrahedron, 67, 7085 (2011). Tetrahedron.

Showing NP-Card for tetraorcinol A (NP0040630)

MOL for NP0040630 (tetraorcinol A)

3D MOL for NP0040630 (tetraorcinol A)

3D SDF for NP0040630 (tetraorcinol A)

3D-SDF for NP0040630 (tetraorcinol A)

PDB for NP0040630 (tetraorcinol A)

3D PDB for NP0040630 (tetraorcinol A)

SMILES for NP0040630 (tetraorcinol A)

INCHI for NP0040630 (tetraorcinol A)

Structure for NP0040630 (tetraorcinol A)

3D Structure for NP0040630 (tetraorcinol A)