NP-MRD: Showing NP-Card for 4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate (NP0263016)

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Record Information

Version

2.0

Created at

2022-09-08 06:03:53 UTC

Updated at

2022-09-08 06:03:53 UTC

NP-MRD ID

NP0263016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate

Description

4-({4-[2-(2-{4-[4-(4-Hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenoxy}carbonyl)phenyl 4-hydroxybenzoate 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). 4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate is found in Gastrodia elata. Based on a literature review very few articles have been published on 4-({4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenoxy}carbonyl)phenyl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208032D          

 55 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 19 67  1  0
 21 68  1  0
 22 69  1  0
 28 70  1  0
 29 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
M  END


  Mrv1652309082208032D          

 55 60  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    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
    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
    2.1434   -5.3625    0.0000 O   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
    0.7145   -6.1875    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
    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
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 27 42  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  2  0  0  0  0
 20 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  2  0  0  0  0
 11 46  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  2  0  0  0  0
  4 48  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C(=O)OC1=CC=C(CCOCCC2=CC=C(OC(=O)C3=CC=C(OC(=O)C4=CC=C(O)C=C4)C=C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O11/c45-35-13-5-31(6-14-35)41(47)54-39-21-9-33(10-22-39)43(49)52-37-17-1-29(2-18-37)25-27-51-28-26-30-3-19-38(20-4-30)53-44(50)34-11-23-40(24-12-34)55-42(48)32-7-15-36(46)16-8-32/h1-24,45-46H,25-28H2

> <INCHI_KEY>
YJZNBHMSPPZZIP-UHFFFAOYSA-N

> <FORMULA>
C44H34O11

> <MOLECULAR_WEIGHT>
738.745

> <EXACT_MASS>
738.210111915

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
80.50339407135684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate

> <JCHEM_LOGP>
10.189429087

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.750624274794054

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.148564283466207

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1250030147435846

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
202.92109999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   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       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002 -30.800   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670 -33.110   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   47                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   30   42                                                       
CONECT   42   41   27                                                       
CONECT   43   23   44                                                       
CONECT   44   43   20                                                       
CONECT   45   14   46                                                       
CONECT   46   45   11                                                       
CONECT   47    7   48                                                       
CONECT   48   47    4                                                       
CONECT   49    2   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   49                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
4-({4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenoxy}carbonyl)phenyl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₄H₃₄O₁₁

Average Mass

738.7450 Da

Monoisotopic Mass

738.21011 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C(=O)OC1=CC=C(CCOCCC2=CC=C(OC(=O)C3=CC=C(OC(=O)C4=CC=C(O)C=C4)C=C3)C=C2)C=C1

InChI Identifier

InChI=1S/C44H34O11/c45-35-13-5-31(6-14-35)41(47)54-39-21-9-33(10-22-39)43(49)52-37-17-1-29(2-18-37)25-27-51-28-26-30-3-19-38(20-4-30)53-44(50)34-11-23-40(24-12-34)55-42(48)32-7-15-36(46)16-8-32/h1-24,45-46H,25-28H2

InChI Key

YJZNBHMSPPZZIP-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
Gastrodia elata	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
Tetracarboxylic acid or derivatives
P-hydroxybenzoic acid ester
Tyrosol derivative
Phenol ester
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Dialkyl 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

163192600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate (NP0263016)

MOL for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

3D MOL for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

3D SDF for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

3D-SDF for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

PDB for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

3D PDB for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

SMILES for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

INCHI for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

Structure for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)

3D Structure for NP0263016 (4-[2-(2-{4-[4-(4-hydroxybenzoyloxy)benzoyloxy]phenyl}ethoxy)ethyl]phenyl 4-(4-hydroxybenzoyloxy)benzoate)