NP-MRD: Showing NP-Card for 3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid (NP0216825)

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Record Information

Version

2.0

Created at

2022-09-05 16:56:52 UTC

Updated at

2022-09-05 16:56:52 UTC

NP-MRD ID

NP0216825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-(3-Formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid 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). 3-(3-Formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512492D          

 28 29  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.6133    0.4865   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    1.5684   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.3186   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    0.0235   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.2224    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.5998    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    0.8186    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    0.5827    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.5782    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -0.6482    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.8071    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.8834   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -0.7868   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -1.0415   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -1.1109   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.2527   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -1.0264   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418   -1.1275    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -1.2841    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -1.0531    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.1486    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -0.8987    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.8282    2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    2.1382    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    3.1826    0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    2.3971   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    3.7217   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    3.8992   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453    0.8604    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158    0.0818   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023   -0.3035    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -0.8467   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.8342   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -1.8529    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -2.3275    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -1.7064   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.0712   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -0.6854   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.6460   -4.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.3576   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -0.4329    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -2.1418    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.8839    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.7145    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    4.1261    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    4.5983    0.0055 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 17  1  0
 15 16  2  0
 14 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 26  3  1  0
 22 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
M  END


  Mrv1533004241512492D          

 28 29  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0216825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2=C(C)C(C(O)=O)=C(O)C(C)=C2O)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O9/c1-7-5-11(27-4)10(6-20)16(23)12(7)19(26)28-17-8(2)13(18(24)25)14(21)9(3)15(17)22/h5-6,21-23H,1-4H3,(H,24,25)

> <INCHI_KEY>
HEDMFNAWESICHB-UHFFFAOYSA-N

> <FORMULA>
C19H18O9

> <MOLECULAR_WEIGHT>
390.344

> <EXACT_MASS>
390.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.130347554101235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
6.076663418666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.761705020011764

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7482619664674806

> <JCHEM_PKA_STRONGEST_BASIC>
-4.082565879973523

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
99.2306

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

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

> <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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22                                                            
CONECT   24    7   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-(3-Formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoate	Generator
Cryptothamnolate	Generator

Chemical Formula

C₁₉H₁₈O₉

Average Mass

390.3440 Da

Monoisotopic Mass

390.09508 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2=C(C)C(C(O)=O)=C(O)C(C)=C2O)C(O)=C1C=O

InChI Identifier

InChI=1S/C19H18O9/c1-7-5-11(27-4)10(6-20)16(23)12(7)19(26)28-17-8(2)13(18(24)25)14(21)9(3)15(17)22/h5-6,21-23H,1-4H3,(H,24,25)

InChI Key

HEDMFNAWESICHB-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

Not Available

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
Dihydroxybenzoic acid
P-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
P-xylenol
Xylenol
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Phenoxy compound
Benzoyl
P-xylene
Xylene
M-cresol
O-cresol
Methoxybenzene
Phenol ether
Resorcinol
Toluene
Alkyl aryl ether
Aryl-aldehyde
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Organic oxygen compound
Organooxygen 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	2.83	ALOGPS
logP	6.08	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.23 m³·mol⁻¹	ChemAxon
Polarizability	38.13 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

11143620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid (NP0216825)

MOL for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

3D MOL for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

3D SDF for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

3D-SDF for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

PDB for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

3D PDB for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

SMILES for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

INCHI for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

Structure for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)

3D Structure for NP0216825 (3-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-4,6-dihydroxy-2,5-dimethylbenzoic acid)