NP-MRD: Showing NP-Card for Stictic acid (NP0077210)

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Record Information

Version

2.0

Created at

2022-04-28 22:21:12 UTC

Updated at

2025-06-11 02:41:06 UTC

NP-MRD ID

NP0077210

Natural Product DOI

https://doi.org/10.57994/2109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stictic acid

Description

CHEMBL4746077 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Stictic acid is found in Cladonia verticillata, Conyza sticta, Conyza stricta, Menegazzia asahinae, Menegazzia terebrata, Pseudocyphellaria impressa and Usnea articulata . Based on a literature review very few articles have been published on CHEMBL4746077.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200212D          

 28 31  0  0  1  0            999 V2000
    6.1601    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.9449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2128    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698   -1.0204    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.6398   -1.4530   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -1.8747    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -0.9067    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.4295    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.4533    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.8715    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    1.0018    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -0.3531    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -1.2920    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -2.6945    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -3.4011    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.9016    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -0.2285    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.1063    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    1.5408    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    3.0067   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.6372   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.0851   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.7125    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.1669    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -2.6439    0.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6636   -3.2285   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -3.0146    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -1.8961    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -1.8663   -0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1897    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    2.1401    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    3.1384    1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   -0.6910   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -2.2984   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077   -0.9439    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    0.7137    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    2.8617   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    3.3298    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    3.5117   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.1609   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    3.6092    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    3.2598   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    3.2224    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    0.4189   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -2.8913    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -3.9079   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  7 27  1  0
 27 28  2  0
 27 26  1  0
 26 14  1  0
 14 13  2  0
 13 12  1  0
 13 20  1  0
 20 19  2  0
 19 24  1  0
 24 25  2  0
 24 23  1  0
 23 21  1  0
 21 22  1  0
 19 17  1  0
 17 18  1  0
 17 15  2  0
 15 16  1  0
  4  3  1  0
 15 14  1  0
 12  8  1  0
 21 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 36  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  4 32  1  0
 21 41  1  1
 22 42  1  0
 18 40  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv1652304292200212D          

 28 31  0  0  1  0            999 V2000
    6.1601    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.9449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2128    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698   -1.0204    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=O)C2=C(C(C)=C1)C(=O)OC1=C(O2)C2=C(C(=O)O[C@H]2O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m1/s1

> <INCHI_KEY>
SKCUFZLDTAYNBZ-LJQANCHMSA-N

> <FORMULA>
C19H14O9

> <MOLECULAR_WEIGHT>
386.312

> <EXACT_MASS>
386.063782031

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.551461296625014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(17R)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
3.0803114553333337

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.010119763021956

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.590612192418202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.796677383649603

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
94.764

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17R)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.499   0.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.325  -0.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.825  -2.128   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.919  -3.211   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.374  -2.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.065  -1.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.885  -0.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.968   0.792   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.470   0.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.236  -0.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.416  -2.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.831  -2.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.012  -4.283   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.182  -3.066   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.978   0.273   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.520  -0.222   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.435   1.744   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.975   1.764   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.864   3.021   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.864  -0.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.576   0.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.750   2.060   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.211   1.994   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.385   3.293   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.846   3.227   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.462   3.425   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.635   4.724   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.690  -1.905   0.000  0.00  0.00           C+0
CONECT    1    2    8   23                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18                                                            
CONECT   20    2   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22    1   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄O₉

Average Mass

386.3120 Da

Monoisotopic Mass

386.06378 Da

IUPAC Name

(17R)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

Traditional Name

(17R)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=C(C=O)C2=C(C(C)=C1)C(=O)OC1=C(O2)C2=C(C(=O)O[C@H]2O)C(O)=C1C

InChI Identifier

InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m1/s1

InChI Key

SKCUFZLDTAYNBZ-LJQANCHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)	Not Available	Université de Rennes	Solenn Ferron	2024-04-23	View Spectrum

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
Cladonia verticillata	Fungi	KNApSAcK
Conyza sticta	Plant	KNApSAcK
Conyza stricta	LOTUS Database	35616633
Menegazzia asahinae	-	KNApSAcK
Menegazzia terebrata	-	KNApSAcK
Pseudocyphellaria impressa	-	KNApSAcK
Teloschistes flavicans		Not Available
Usnea articulata	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Isobenzofuranone
Benzofuranone
Phthalide
Isocoumaran
Anisole
1,4-dioxepine
Alkyl aryl ether
Aryl-aldehyde
Dioxepine
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Lactone
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.67	ALOGPS
logP	3.08	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.76 m³·mol⁻¹	ChemAxon
Polarizability	36.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

1266208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1549272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stictic acid (NP0077210)

MOL for NP0077210 (Stictic acid)

3D MOL for NP0077210 (Stictic acid)

3D SDF for NP0077210 (Stictic acid)

3D-SDF for NP0077210 (Stictic acid)

PDB for NP0077210 (Stictic acid)

3D PDB for NP0077210 (Stictic acid)

SMILES for NP0077210 (Stictic acid)

INCHI for NP0077210 (Stictic acid)

Structure for NP0077210 (Stictic acid)

3D Structure for NP0077210 (Stictic acid)