NP-MRD: Showing NP-Card for methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate (NP0235190)

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Record Information

Version

2.0

Created at

2022-09-06 17:40:47 UTC

Updated at

2022-09-06 17:40:47 UTC

NP-MRD ID

NP0235190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate

Description

Pestalotether E belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on Pestalotether E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219402D          

 26 27  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -2.8875    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
   -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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    6.2138    1.8675   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.2230   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    1.2764   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.9321   -2.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.5931   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -0.1605    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.8067    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.5536    2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.7637    2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.7107    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.0286   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.1420   -1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -0.3835   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -1.4675   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -2.0822   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -3.2483   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -1.6054   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.5014    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -0.1039    1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    0.1317    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691    1.3111    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    1.8748    0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    1.9342    1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    3.0820    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.6622   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.4140   -2.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062    1.2288   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    2.2641   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    2.7660   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.2234    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.8776    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.5535    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -2.2352    3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.2180    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -1.8240   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -4.0181   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -2.9552   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -3.6458   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -2.0893    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.6072    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    3.3817    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    2.8766    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    3.9256    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    1.5048   -3.0029 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
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 25  5  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
M  END


  Mrv1652309062219402D          

 26 27  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -2.8875    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
   -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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(OC)=CC(OC2=CC(C)=CC(O)=C2C(=O)OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O8/c1-9-5-12(19)15(18(22)25-4)13(6-9)26-14-8-10(23-2)7-11(16(14)20)17(21)24-3/h5-8,19-20H,1-4H3

> <INCHI_KEY>
QJYQMNNRRRKXNK-UHFFFAOYSA-N

> <FORMULA>
C18H18O8

> <MOLECULAR_WEIGHT>
362.334

> <EXACT_MASS>
362.10016754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.814486114643074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-hydroxy-6-[2-hydroxy-5-methoxy-3-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <JCHEM_LOGP>
4.529106407333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686403303759157

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.014679992732441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.754606000951107

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
91.81559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-6-[2-hydroxy-5-methoxy-3-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -2.310   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                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   11    5   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₈

Average Mass

362.3340 Da

Monoisotopic Mass

362.10017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=CC(OC2=CC(C)=CC(O)=C2C(=O)OC)=C1O

InChI Identifier

InChI=1S/C18H18O8/c1-9-5-12(19)15(18(22)25-4)13(6-9)26-14-8-10(23-2)7-11(16(14)20)17(21)24-3/h5-8,19-20H,1-4H3

InChI Key

QJYQMNNRRRKXNK-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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
O-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Diaryl ether
Salicylic acid or derivatives
Methoxyphenol
Benzoate ester
4-alkoxyphenol
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
M-cresol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Alkyl aryl ether
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

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

146682477

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-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate (NP0235190)

MOL for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

3D MOL for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

3D SDF for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

3D-SDF for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

PDB for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

3D PDB for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

SMILES for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

INCHI for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

Structure for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)

3D Structure for NP0235190 (methyl 2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-methoxybenzoate)