NP-MRD: Showing NP-Card for Thamnolic acid (NP0008059)

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Record Information

Version

2.0

Created at

2020-12-09 05:41:13 UTC

Updated at

2021-07-15 16:59:19 UTC

NP-MRD ID

NP0008059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thamnolic acid

Provided By

NPAtlas

Description

Thamnolic acid is also known as thamnolate. Thamnolic acid is found in Cladonia rigida, Loxospora ochrophaea, Ophioparma ventosa, Thamnolia vermicularis and Unknown-fungus sp.. Based on a literature review very few articles have been published on Thamnolic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 46 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106063D          

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M  END
> <DATABASE_ID>
NP0008059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(C(=O)OC2=C(C(C(=O)O[H])=C(O[H])C(C([H])=O)=C2O[H])C([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)

> <INCHI_KEY>
RNCJCRJLNVRWJX-UHFFFAOYSA-N

> <FORMULA>
C19H16O11

> <MOLECULAR_WEIGHT>
420.326

> <EXACT_MASS>
420.069261335

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80555681991629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
6.520824937333334

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8428559396549824

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2281090247761606

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181158722593545

> <JCHEM_POLAR_SURFACE_AREA>
187.88999999999996

> <JCHEM_REFRACTIVITY>
101.44559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.7983    4.7669   -2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    3.8844   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.9841   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.4575   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    1.4995   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.0510   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.9710    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0825    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -0.5894    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.5413    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.4901    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.2669    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    0.1538    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -2.2752    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.0327    2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.7560    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -2.7945    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -3.5969    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -4.6835    1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -3.8041    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -5.1463    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -6.1320    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -2.7986    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.9713   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.5467    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.1206    1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.4985   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.9320    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    3.7979   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    2.3709    1.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    4.3576   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    5.3728   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    5.6128   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    2.8413   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.8632   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.0703   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.1653   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.1604    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.7996    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.5357    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -3.1371    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -4.7295    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -5.3652   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -3.7055   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.5161    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    2.5690    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  2  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27  3  1  0
 23 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 26 45  1  0
 30 46  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      -3.798   4.767  -2.949  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.310   3.884  -2.153  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.749   2.984  -1.399  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.535   2.458  -1.793  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.892   1.500  -1.057  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.483   1.051  -1.566  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.351   0.971   0.095  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.747  -0.083   0.817  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.263  -0.589   1.858  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.435  -0.541   0.320  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.293  -1.490   0.644  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.453  -1.267   1.317  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.772   0.154   1.739  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.326  -2.275   1.618  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.605  -2.033   2.180  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.891  -0.756   2.557  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.705  -2.795   2.457  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.059  -3.597   1.248  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.842  -4.684   1.487  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.829  -3.804   0.539  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.606  -5.146   0.106  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.363  -6.132   0.282  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.968  -2.799   0.243  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.212  -2.971  -0.429  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.631   1.547   0.502  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.215   1.121   1.669  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.310   2.498  -0.193  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.649   2.932   0.204  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.261   3.798  -0.442  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.271   2.371   1.323  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.267   4.358  -3.911  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.654   5.373  -2.508  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.144   5.613  -3.374  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.085   2.841  -2.725  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.798   1.863  -2.268  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.461   0.070  -1.999  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.216   1.165  -0.721  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.814   0.160   2.835  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.883   0.800   1.483  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.693   0.536   1.301  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.344  -3.137   1.741  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.686  -4.729   1.946  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.667  -5.365  -0.458  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.710  -3.705  -0.782  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.019   0.516   2.374  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.117   2.569   2.264  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   35   36   37                                             
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   38   39   40                                             
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   41                                                       
CONECT   18   14   19   20                                                  
CONECT   19   18   42                                                       
CONECT   20   18   21   23                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21                                                            
CONECT   23   20   24   11                                                  
CONECT   24   23   44                                                       
CONECT   25    7   26   27                                                  
CONECT   26   25   45                                                       
CONECT   27   25   28    3                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   46                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
   -3.7983    4.7669   -2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    3.8844   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.9841   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.4575   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    1.4995   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.0510   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.9710    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0825    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -0.5894    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.5413    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.4901    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.2669    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    0.1538    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -2.2752    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.0327    2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.7560    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -2.7945    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -3.5969    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -4.6835    1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -3.8041    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -5.1463    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -6.1320    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -2.7986    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.9713   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.5467    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.1206    1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.4985   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.9320    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    3.7979   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    2.3709    1.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    4.3576   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    5.3728   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    5.6128   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    2.8413   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.8632   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.0703   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.1653   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.1604    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.7996    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.5357    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -3.1371    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -4.7295    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -5.3652   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -3.7055   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.5161    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    2.5690    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  2  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27  3  1  0
 23 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 26 45  1  0
 30 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Thamnolate	Generator
3-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoate	Generator

Chemical Formula

C₁₉H₁₆O₁₁

Average Mass

420.3260 Da

Monoisotopic Mass

420.06926 Da

IUPAC Name

3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

Traditional Name

3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=O)C(O)=C(C(=O)OC2=C(O)C(C=O)=C(O)C(C(O)=O)=C2C)C(C)=C1

InChI Identifier

InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)

InChI Key

RNCJCRJLNVRWJX-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
Cladonia rigida	LOTUS Database	35616633
Loxospora ochrophaea	LOTUS Database	35616633
Ophioparma ventosa	LOTUS Database	35616633
Thamnolia vermicularis	LOTUS Database	35616633
Unknown-fungus sp.	NPAtlas	18869326

Chemical Taxonomy

Description

This compound 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
Meta-phthalic acid ester
Phthalate ester
Meta_phthalic_acid
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid
Salicylic acid or derivatives
Phenol ester
Benzoic acid
Benzoic acid or derivatives
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Phenoxy compound
Methoxybenzene
Benzoyl
M-cresol
Resorcinol
Phenol ether
Alkyl aryl ether
Aryl-aldehyde
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
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	2.36	ALOGPS
logP	6.52	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.45 m³·mol⁻¹	ChemAxon
Polarizability	39.81 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

NPA018625

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3522039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4316933

PDB ID

Not Available

ChEBI ID

144235

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thamnolic acid (NP0008059)

MOL for NP0008059 (Thamnolic acid)

3D MOL for NP0008059 (Thamnolic acid)

3D SDF for NP0008059 (Thamnolic acid)

3D-SDF for NP0008059 (Thamnolic acid)

PDB for NP0008059 (Thamnolic acid)

3D PDB for NP0008059 (Thamnolic acid)

SMILES for NP0008059 (Thamnolic acid)

INCHI for NP0008059 (Thamnolic acid)

Structure for NP0008059 (Thamnolic acid)

3D Structure for NP0008059 (Thamnolic acid)