NP-MRD: Showing NP-Card for ethyl asterrate (NP0007948)

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Record Information

Version

2.0

Created at

2020-12-09 05:34:08 UTC

Updated at

2021-07-15 16:59:00 UTC

NP-MRD ID

NP0007948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl asterrate

Provided By

NPAtlas

Description

ethyl asterrate is found in Geomyces. ethyl asterrate was first documented in 2008 (PMID: 18720971). Based on a literature review very few articles have been published on Ethyl Asterrate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

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M  END

     RDKit          3D

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  Mrv1652306242106053D          

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 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(OC2=C([H])C(=C([H])C(O[H])=C2C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c1-5-26-19(23)16-13(21)6-10(2)7-14(16)27-17-12(18(22)25-4)8-11(20)9-15(17)24-3/h6-9,20-21H,5H2,1-4H3

> <INCHI_KEY>
JIPGWTAQJPIOCX-UHFFFAOYSA-N

> <FORMULA>
C19H20O8

> <MOLECULAR_WEIGHT>
376.361

> <EXACT_MASS>
376.115817604

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.479398275598236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.235914361999999

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.762657611521284

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.150601437468188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.778545807806743

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
96.5642

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.1087   -3.2827    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -2.7694    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -1.4464    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -0.8260   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.4521    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.5222   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    1.1764   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    0.4777   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    2.4509   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    3.0981   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    4.4983   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    2.4856   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.1605   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.7358   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.2570    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.0162    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    2.2208    1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    3.0219    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.6054    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -0.5909    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -1.0131    2.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.3430    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9503   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -1.7668   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -1.4404   -2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.9748   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.7994   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -2.7082    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -3.2954    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -4.3539    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -3.4542    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -2.6857    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.9379   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    2.9756   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    4.9378   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    5.1208   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    4.4312   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    3.0330   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    2.5131    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    3.2669    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    3.9773    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    1.2522    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -1.5851    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -2.2995    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -3.2214   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -4.2741   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -4.6399   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13  6  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.109  -3.283   1.020  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.735  -2.769   0.760  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.790  -1.446   0.221  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.580  -0.826  -0.076  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.552  -1.452   0.142  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.544   0.522  -0.628  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.767   1.176  -0.849  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.938   0.478  -0.544  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.845   2.451  -1.342  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.666   3.098  -1.626  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.735   4.498  -2.168  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.477   2.486  -1.422  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.379   1.161  -0.910  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.885   0.736  -0.782  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.760   0.257   0.083  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.048   1.016   1.233  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.353   2.221   1.343  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.604   3.022   2.477  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.948   0.605   2.185  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.618  -0.591   2.047  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.525  -1.013   3.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.345  -1.343   0.924  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.450  -0.950  -0.039  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.258  -1.767  -1.208  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.494  -1.440  -2.148  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.922  -2.975  -1.352  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.765  -3.799  -2.472  0.00  0.00           C+0
HETATM   28  H   UNK     0       4.914  -2.708   0.535  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.319  -3.295   2.124  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.192  -4.354   0.701  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.201  -3.454   0.056  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.169  -2.686   1.705  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.815   0.938  -0.699  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.770   2.976  -1.520  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.745   4.938  -2.290  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.341   5.121  -1.470  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.320   4.431  -3.115  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.447   3.033  -1.661  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.321   2.513   3.428  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.691   3.267   2.591  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.070   3.977   2.456  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.120   1.252   3.055  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.221  -1.585   3.793  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.860  -2.300   0.782  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.389  -3.221  -3.334  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.729  -4.274  -2.780  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.079  -4.640  -2.224  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   33                                                       
CONECT    9    7   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   35   36   37                                             
CONECT   12   10   13   38                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   39   40   41                                             
CONECT   19   16   20   42                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   43                                                       
CONECT   22   20   23   44                                                  
CONECT   23   22   24   15                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   45   46   47                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   27                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
    4.1087   -3.2827    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -2.7694    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -1.4464    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -0.8260   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.4521    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.5222   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    1.1764   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    0.4777   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    2.4509   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    3.0981   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    4.4983   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    2.4856   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.1605   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.7358   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.2570    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.0162    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    2.2208    1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    3.0219    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.6054    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -0.5909    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -1.0131    2.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.3430    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9503   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -1.7668   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -1.4404   -2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.9748   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.7994   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -2.7082    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -3.2954    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -4.3539    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -3.4542    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -2.6857    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.9379   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    2.9756   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    4.9378   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    5.1208   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    4.4312   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    3.0330   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    2.5131    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    3.2669    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    3.9773    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    1.2522    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -1.5851    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -2.2995    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -3.2214   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -4.2741   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -4.6399   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13  6  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
Ethyl asterric acid	Generator
Ethyl 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid	Generator

Chemical Formula

C₁₉H₂₀O₈

Average Mass

376.3610 Da

Monoisotopic Mass

376.11582 Da

IUPAC Name

ethyl 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Traditional Name

ethyl 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(O)C=C(C)C=C1OC1=C(OC)C=C(O)C=C1C(=O)OC

InChI Identifier

InChI=1S/C19H20O8/c1-5-26-19(23)16-13(21)6-10(2)7-14(16)27-17-12(18(22)25-4)8-11(20)9-15(17)24-3/h6-9,20-21H,5H2,1-4H3

InChI Key

JIPGWTAQJPIOCX-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Geomyces	NPAtlas	18720971

Chemical Taxonomy

Description

This compound 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
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Diaryl ether
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
M-cresol
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	3.07	ALOGPS
logP	4.24	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.56 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016172

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044929

Chemspider ID

24708149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44210512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li Y, Sun B, Liu S, Jiang L, Liu X, Zhang H, Che Y: Bioactive asterric acid derivatives from the Antarctic ascomycete fungus Geomyces sp. J Nat Prod. 2008 Sep;71(9):1643-6. doi: 10.1021/np8003003. Epub 2008 Aug 23. [PubMed:18720971 ]

Showing NP-Card for ethyl asterrate (NP0007948)

MOL for NP0007948 (ethyl asterrate)

3D MOL for NP0007948 (ethyl asterrate)

3D SDF for NP0007948 (ethyl asterrate)

3D-SDF for NP0007948 (ethyl asterrate)

PDB for NP0007948 (ethyl asterrate)

3D PDB for NP0007948 (ethyl asterrate)

SMILES for NP0007948 (ethyl asterrate)

INCHI for NP0007948 (ethyl asterrate)

Structure for NP0007948 (ethyl asterrate)

3D Structure for NP0007948 (ethyl asterrate)