NP-MRD: Showing NP-Card for methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate (NP0168597)

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Record Information

Version

1.0

Created at

2022-09-03 04:26:09 UTC

Updated at

2022-09-03 04:26:10 UTC

NP-MRD ID

NP0168597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511552D          

 28 29  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
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   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  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -7.6645    1.3160   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    1.3342   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    0.1555   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.9274   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    0.0918   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.2394   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    2.5800   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.1741   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -0.0196   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -0.0435   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -0.0868    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.1062    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.1077    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.1509    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.1783    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.1701    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -0.1479    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -0.1684   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -0.2129    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.1035   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -0.0812   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -0.1016   -2.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -0.0842   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.0401   -1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.1681   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -2.4649   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -1.1064   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -2.2606   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0255    1.7939   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0272    0.2510   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    1.8543    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    3.3528   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    2.6802    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    2.6928   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.0877   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    0.7527    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.1100    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -1.0506    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.2047    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    0.7195    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146   -0.3120    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -1.0554    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -0.0466   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.0220   -2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -3.1128   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -2.3505   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.9327    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -3.1485   -0.4444 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  1  0
 21 22  2  0
 20 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27  5  1  0
 23 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 28 48  1  0
M  END


  Mrv1533004251511552D          

 28 29  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
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   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  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168597

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-9-6-13(11(3)17(22)15(9)19(24)27-5)28-20(25)16-10(2)7-14(26-4)12(8-21)18(16)23/h6-8,22-23H,1-5H3

> <INCHI_KEY>
WXIWFYPSEZFDBC-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.884339514536265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
6.076122796333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.455728508222705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.667433552309305

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0824358524051485

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
102.01879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-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       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  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   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
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   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   13   24                                                  
CONECT   24   23                                                            
CONECT   25    9   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₂₀H₂₀O₈

Average Mass

388.3720 Da

Monoisotopic Mass

388.11582 Da

IUPAC Name

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

Traditional Name

methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-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(C=O)=C2O)C(C)=C1O

InChI Identifier

InChI=1S/C20H20O8/c1-9-6-13(11(3)17(22)15(9)19(24)27-5)28-20(25)16-10(2)7-14(26-4)12(8-21)18(16)23/h6-8,22-23H,1-5H3

InChI Key

WXIWFYPSEZFDBC-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
Hypotrachyna revoluta	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
Phenol ester
Benzoate ester
Salicylic acid or derivatives
Methoxyphenol
P-xylenol
Benzoic acid or derivatives
Xylenol
Hydroxybenzaldehyde
Anisole
Benzoyl
Phenol ether
M-cresol
Phenoxy compound
O-cresol
Methoxybenzene
Benzaldehyde
Xylene
P-xylene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Toluene
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.19	ALOGPS
logP	6.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.02 m³·mol⁻¹	ChemAxon
Polarizability	38.88 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate (NP0168597)

MOL for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

3D MOL for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

3D SDF for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

3D-SDF for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

PDB for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

3D PDB for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

SMILES for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

INCHI for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

Structure for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)

3D Structure for NP0168597 (methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate)