NP-MRD: Showing NP-Card for 3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate (NP0262425)

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Record Information

Version

2.0

Created at

2022-09-08 05:13:16 UTC

Updated at

2022-09-08 05:13:16 UTC

NP-MRD ID

NP0262425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

Description

Tumidulin 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-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate is found in Cenozosia inanis and Niebla ceruchis. Tumidulin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171501492D          

 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
    3.5724   -7.8375    0.0000 Cl  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 Cl  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
    0.7145   -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  1  0  0  0  0
 16 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
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -6.9383   -0.1450   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -0.0731   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -0.6618    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -1.2721    0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -0.5627   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.1635    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.8931    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.1046    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -0.4225   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.3767   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.6632    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    1.5225    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    0.7810    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.1316   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -1.2718   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    0.0019   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -1.1861   -1.3128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    1.0696    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    1.1759    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    1.9854    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    3.3400    1.6313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.8471    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    2.7725    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    0.1846   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    0.1109   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.7178   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -0.6836    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167   -0.7516   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    0.8358   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -2.3046    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -2.7927    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.2230    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.5944    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -0.9579   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -1.8892   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -1.9516   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    1.9261    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.5477    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.7171   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    1.2140   -2.8821 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  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 25  5  1  0
 22 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
 19 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END


  Mrv1533004171501492D          

 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
    3.5724   -7.8375    0.0000 Cl  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 Cl  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
    0.7145   -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  1  0  0  0  0
 16 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
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262425

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3

> <INCHI_KEY>
CSRJYVIKHJFLSA-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2O7

> <MOLECULAR_WEIGHT>
401.19

> <EXACT_MASS>
400.0116582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.070163327194145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
6.262394359

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.456121205342809

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.839828888802966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359628269819116

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
95.5209

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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 Cl   UNK     0       6.668 -14.630   0.000  0.00  0.00          Cl+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 Cl   UNK     0       1.334 -14.630   0.000  0.00  0.00          Cl+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  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   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24    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
3-Hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₁₇H₁₄Cl₂O₇

Average Mass

401.1900 Da

Monoisotopic Mass

400.01166 Da

IUPAC Name

3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

Traditional Name

3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3

InChI Key

CSRJYVIKHJFLSA-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
Cenozosia inanis	LOTUS Database	35616633
Niebla ceruchis	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
Dihydroxybenzoic acid
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Phenol ester
Salicylic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
1,3-dichlorobenzene
4-halophenol
2-halophenol
Phenoxy compound
M-cresol
2-chlorophenol
Benzoyl
4-chlorophenol
Resorcinol
Halobenzene
Chlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Dicarboxylic acid or derivatives
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organochloride
Organohalogen 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	4.08	ALOGPS
logP	6.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.52 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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

317010

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate (NP0262425)

MOL for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

3D MOL for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

3D SDF for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

3D-SDF for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

PDB for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

3D PDB for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

SMILES for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

INCHI for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

Structure for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)

3D Structure for NP0262425 (3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate)