NP-MRD: Showing NP-Card for methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate (NP0262628)

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Record Information

Version

2.0

Created at

2022-09-08 05:31:24 UTC

Updated at

2022-09-08 05:31:24 UTC

NP-MRD ID

NP0262628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate

Description

Methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate 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). methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate is found in Evernia prunastri. Methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506522D          

 26 27  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    7.3790   -0.6986   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   -0.7842   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -0.0653    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    0.7492    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -0.1810    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -1.0472   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -1.9016   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -1.1189   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -0.3320    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.3808    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.4591   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    1.2215   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.3510   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.5643    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.4613    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -0.6499    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.1392    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421   -0.0018    0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6396    0.8209   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.0325   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.1573   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    2.0965   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.5395    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    1.3924    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.6081    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    1.4727    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -0.0220   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547   -0.2699    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -1.6749   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -2.5977   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -1.3053   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -2.5497   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -1.8028   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -2.0504    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.9039    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -2.1662    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -1.3673    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4809    0.6210   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6818    0.6100    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    1.8674   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729    1.6422   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.3160   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.4168    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.3785    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.9597    2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    2.0458    2.5853 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  5  1  0
 21 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv1533004241506522D          

 26 27  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C=C(OC)C=C2O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-9-6-12(24-4)8-13(20)15(9)19(23)26-14-7-10(2)16(18(22)25-5)17(21)11(14)3/h6-8,20-21H,1-5H3

> <INCHI_KEY>
SAFYHKBNYXIGKB-UHFFFAOYSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77686584099528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
5.713620451666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.037623571886868

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.434198022213076

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057665850799

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
95.4348

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21                                                            
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoic acid	Generator

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3620 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate

Traditional Name

methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C=C(OC)C=C2O)C(C)=C1O

InChI Identifier

InChI=1S/C19H20O7/c1-9-6-12(24-4)8-13(20)15(9)19(23)26-14-7-10(2)16(18(22)25-5)17(21)11(14)3/h6-8,20-21H,1-5H3

InChI Key

SAFYHKBNYXIGKB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Evernia prunastri	LOTUS Database	35616633

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
Benzoate ester
Methoxyphenol
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
P-xylenol
Xylenol
Anisole
Phenoxy compound
Benzoyl
M-cresol
O-cresol
P-xylene
Phenol ether
Xylene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	3.2	ALOGPS
logP	5.71	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.43 m³·mol⁻¹	ChemAxon
Polarizability	36.78 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101316759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate (NP0262628)

MOL for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

3D MOL for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

3D SDF for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

3D-SDF for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

PDB for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

3D PDB for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

SMILES for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

INCHI for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

Structure for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)

3D Structure for NP0262628 (methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-3,6-dimethylbenzoate)