NP-MRD: Showing NP-Card for Divaricatic acid (NP0006401)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:25:38 UTC

Updated at

2021-07-15 16:54:41 UTC

NP-MRD ID

NP0006401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divaricatic acid

Provided By

NPAtlas

Description

Divaricatic acid, also known as divaricatate, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Divaricatic acid is found in Anzia hypoleucoides, Anzia japonica, Evernia divaricata, Fuscidea kochiana, Ophioparma ventosa, Parmotrema tinctorum, Ramalina hierrensis and Unknown-fungus sp.. Based on a literature review very few articles have been published on Divaricatic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118273D          

 52 53  0  0  0  0            999 V2000
    6.0682    1.7691   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.6894   -1.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3366    1.2481   -0.7133 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5159    0.1539   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0246   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9847   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.1470   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5689    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.1076    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.7347   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.4924   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -2.0920   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -1.6919   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.1192   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -1.3196   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.7181   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.3619   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.1731    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.7063    1.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9367    2.1131    1.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6900    3.0181    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8793    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.7939    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.7113    2.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7489    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.6590    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    0.1895    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.6287    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    1.3442   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.2429   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    2.5404   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3567   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.1914   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.9914   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.7556    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.7370   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -2.1732   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -2.2863   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.9905    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -1.0909   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.3778   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.0831    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7890    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    0.3286    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    2.1747    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.5676    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.9664    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    3.1153    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    2.4373    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.6990    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -3.4495    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -2.1225    2.0259 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25  4  1  0  0  0  0
 18 10  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    6.0682    1.7691   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.6894   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    1.2481   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.1539   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0246   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9847   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.1470   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5689    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.1076    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.7347   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.4924   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -2.0920   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -1.6919   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.1192   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -1.3196   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.7181   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.3619   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.1731    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.7063    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    2.1131    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    3.0181    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8793    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.7939    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.7113    2.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7489    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.6590    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    0.1895    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.6287    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    1.3442   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.2429   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    2.5404   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3567   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.1914   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.9914   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.7556    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.7370   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -2.1732   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -2.2863   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.9905    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -1.0909   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.3778   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.0831    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7890    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    0.3286    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    2.1747    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.5676    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.9664    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    3.1153    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    2.4373    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.6990    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -3.4495    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -2.1225    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  4  1  0
 18 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 28 52  1  0
M  END


  Mrv1652306242118273D          

 52 53  0  0  0  0            999 V2000
    6.0682    1.7691   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.6894   -1.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3366    1.2481   -0.7133 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5159    0.1539   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0246   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9847   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.1470   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5689    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.1076    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.7347   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.4924   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -2.0920   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -1.6919   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.1192   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -1.3196   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.7181   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.3619   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.1731    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.7063    1.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9367    2.1131    1.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6900    3.0181    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8793    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.7939    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.7113    2.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7489    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.6590    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    0.1895    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.6287    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    1.3442   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.2429   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    2.5404   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3567   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.1914   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.9914   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.7556    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.7370   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -2.1732   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -2.2863   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.9905    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -1.0909   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.3778   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.0831    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7890    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    0.3286    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    2.1747    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.5676    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.9664    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    3.1153    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    2.4373    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.6990    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -3.4495    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -2.1225    2.0259 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25  4  1  0  0  0  0
 18 10  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(OC(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)

> <INCHI_KEY>
FSRDIJIAQPSMMR-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.662589905478626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoic acid

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
6.632579666333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.690422539862356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.798355480289262

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058933507974397

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
104.02849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    6.0682    1.7691   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.6894   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    1.2481   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.1539   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0246   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9847   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.1470   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5689    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.1076    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.7347   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.4924   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -2.0920   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -1.6919   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.1192   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -1.3196   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.7181   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.3619   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.1731    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.7063    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    2.1131    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    3.0181    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8793    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.7939    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.7113    2.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7489    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.6590    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    0.1895    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.6287    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    1.3442   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.2429   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    2.5404   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3567   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.1914   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.9914   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.7556    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.7370   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -2.1732   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -2.2863   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.9905    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -1.0909   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.3778   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.0831    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7890    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    0.3286    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    2.1747    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.5676    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.9664    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    3.1153    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    2.4373    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.6990    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -3.4495    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -2.1225    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  4  1  0
 18 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.068   1.769  -2.439  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.178   0.689  -1.843  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.337   1.248  -0.713  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.516   0.154  -0.162  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.188   0.025  -0.608  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.359  -0.985  -0.185  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.047  -1.147  -0.599  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.046  -0.569   0.062  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.699   0.108   1.065  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.428  -0.735  -0.368  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.766  -1.492  -1.480  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.803  -2.092  -2.233  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.077  -1.692  -1.900  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.092  -1.119  -1.191  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.418  -1.320  -1.612  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.439  -0.718  -0.862  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.812  -0.362  -0.087  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.475  -0.173   0.319  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.265   0.706   1.490  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.937   2.113   1.050  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.690   3.018   2.248  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.903  -1.879   0.714  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.185  -1.794   1.176  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.717  -2.711   2.087  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.025  -0.749   0.731  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.366  -0.659   1.246  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.222   0.190   0.962  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.784  -1.629   2.180  0.00  0.00           O+0
HETATM   29  H   UNK     0       6.823   1.344  -3.114  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.644   2.243  -1.602  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.511   2.540  -2.977  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.507   0.357  -2.692  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.769  -0.191  -1.599  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.600   1.991  -1.181  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.917   1.756   0.059  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.801   0.737  -1.306  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.859  -2.173  -2.252  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.315  -2.286  -2.770  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.323  -0.991   0.227  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.439  -1.091  -1.200  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.368   0.378  -1.004  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.605   0.083   0.464  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.226   0.789   2.090  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.543   0.329   2.204  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.098   2.175   0.367  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.876   2.568   0.578  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.258   3.966   1.918  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.668   3.115   2.766  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.993   2.437   2.911  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.283  -2.699   1.079  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.099  -3.450   2.392  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.673  -2.123   2.026  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   25                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   37                                                       
CONECT   13   11   14   38                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   39   40   41                                             
CONECT   17   14   18   42                                                  
CONECT   18   17   19   10                                                  
CONECT   19   18   20   43   44                                             
CONECT   20   19   21   45   46                                             
CONECT   21   20   47   48   49                                             
CONECT   22    6   23   50                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   51                                                       
CONECT   25   23   26    4                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   52                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
    6.0682    1.7691   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.6894   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    1.2481   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.1539   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0246   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9847   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.1470   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5689    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.1076    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.7347   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.4924   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -2.0920   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -1.6919   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.1192   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -1.3196   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.7181   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.3619   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.1731    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.7063    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    2.1131    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    3.0181    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8793    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.7939    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.7113    2.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7489    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.6590    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    0.1895    0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.6287    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    1.3442   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.2429   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    2.5404   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3567   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.1914   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.9914   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.7556    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.7370   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -2.1732   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -2.2863   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.9905    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -1.0909   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.3778   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.0831    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7890    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    0.3286    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    2.1747    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.5676    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.9664    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    3.1153    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    2.4373    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.6990    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -3.4495    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -2.1225    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  4  1  0
 18 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 28 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Divaricatate	Generator
2-Hydroxy-4-((2-hydroxy-4-methoxy-6-propylbenzoyl)oxy)-6-propylbenzoic acid	MeSH
2-Hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate	Generator

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoic acid

Traditional Name

2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCC1=CC(OC(=O)C2=C(O)C=C(OC)C=C2CCC)=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)

InChI Key

FSRDIJIAQPSMMR-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anzia hypoleucoides	LOTUS Database	35616633
Anzia japonica	LOTUS Database	35616633
Evernia divaricata	LOTUS Database	35616633
Fuscidea kochiana	LOTUS Database	35616633
Ophioparma ventosa	LOTUS Database	35616633
Parmotrema tinctorum	LOTUS Database	35616633
Pteronia divaricata	KNApSAcK Database	22123792
Ramalina hierrensis	LOTUS Database	35616633
Unknown-fungus sp.	NPAtlas	16745140

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Phenylpropane
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Anisole
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	4.35	ALOGPS
logP	6.63	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.03 m³·mol⁻¹	ChemAxon
Polarizability	41.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010510

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022039

Chemspider ID

329798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

371610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Divaricatic acid (NP0006401)

MOL for NP0006401 (Divaricatic acid)

3D MOL for NP0006401 (Divaricatic acid)

3D SDF for NP0006401 (Divaricatic acid)

3D-SDF for NP0006401 (Divaricatic acid)

PDB for NP0006401 (Divaricatic acid)

3D PDB for NP0006401 (Divaricatic acid)

SMILES for NP0006401 (Divaricatic acid)

INCHI for NP0006401 (Divaricatic acid)

Structure for NP0006401 (Divaricatic acid)

3D Structure for NP0006401 (Divaricatic acid)