NP-MRD: Showing NP-Card for N-butyl asterrate (NP0007953)

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Record Information

Version

2.0

Created at

2020-12-09 05:34:19 UTC

Updated at

2021-07-15 16:59:01 UTC

NP-MRD ID

NP0007953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-butyl asterrate

Provided By

NPAtlas

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

 53 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306242106053D          

 53 54  0  0  0  0            999 V2000
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   -2.2517   -1.5922   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.0062   -3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.5946   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.8580   -4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    2.0979   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    1.9737    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.1551    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -2.7063    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -2.6201    4.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.2999    4.5670 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15  8  1  0  0  0  0
 25 17  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007953

> <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])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-5-6-7-28-21(25)18-15(23)8-12(2)9-16(18)29-19-14(20(24)27-4)10-13(22)11-17(19)26-3/h8-11,22-23H,5-7H2,1-4H3

> <INCHI_KEY>
AMBZQPZFNBPPTD-UHFFFAOYSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.415

> <EXACT_MASS>
404.147117733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.921699519413075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
5.203005421999999

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.762529690890505

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.150501839363969

> <JCHEM_PKA_STRONGEST_BASIC>
-3.778547573058384

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
105.6892

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    7.3530    1.8867    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    2.1303    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    1.0530    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    1.3196    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.3163    0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.2422    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.2145    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.7943   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -1.8635   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.0499   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -2.8365   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -2.7512   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -3.7573   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -1.6717   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.7159   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.3693   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.5976   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    1.3287   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    1.8707   -2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    2.6246   -3.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329    1.5320   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    1.0028   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865    1.1750   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.2679    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.0730    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -0.6951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -0.9018    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -1.2380    2.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.0054    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    0.8834    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    2.6879    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911    1.8174    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    2.1888    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    3.1030    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    0.9316   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    0.0906    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    2.3452    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    1.2569    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.4653   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -3.6749   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -3.3346   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -4.6812   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.0290   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.5922   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.0062   -3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.5946   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.8580   -4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    2.0979   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    1.9737    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.1551    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -2.7063    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -2.6201    4.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.2999    4.5670 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 15  8  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  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       7.353   1.887   1.810  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.875   2.130   1.778  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.139   1.053   1.013  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.655   1.320   0.995  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.999   0.316   0.287  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.646   0.242   0.072  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.976   1.214   0.596  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.938  -0.794  -0.664  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.549  -1.863  -1.256  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.899  -2.050  -1.204  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.794  -2.837  -1.958  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.563  -2.751  -2.073  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.382  -3.757  -2.804  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.173  -1.672  -1.475  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.461  -0.716  -0.789  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.066   0.369  -0.186  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.433   0.598  -0.214  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.052   1.329  -1.200  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.285   1.871  -2.224  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.904   2.625  -3.246  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.433   1.532  -1.185  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.212   1.003  -0.178  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.587   1.175  -0.116  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.608   0.268   0.818  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.242   0.073   0.794  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.587  -0.695   1.829  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.361  -0.902   1.857  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.346  -1.238   2.853  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.733  -2.005   3.897  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.622   0.883   1.372  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.912   2.688   1.295  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.691   1.817   2.879  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.433   2.189   2.784  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.670   3.103   1.261  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.515   0.932  -0.010  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.278   0.091   1.587  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.418   2.345   0.652  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.305   1.257   2.060  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.539  -1.465  -0.759  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.290  -3.675  -2.420  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.385  -3.335  -2.986  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.537  -4.681  -2.202  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.874  -4.029  -3.744  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.252  -1.592  -1.560  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.727   2.006  -3.654  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.272   3.595  -2.822  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.156   2.858  -4.039  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.923   2.098  -1.946  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.996   1.974   0.379  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.226  -0.155   1.622  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.996  -2.706   3.450  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.506  -2.620   4.409  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.217  -1.300   4.567  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   39                                                       
CONECT   11    9   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   41   42   43                                             
CONECT   14   12   15   44                                                  
CONECT   15   14   16    8                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   45   46   47                                             
CONECT   21   18   22   48                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   49                                                       
CONECT   24   22   25   50                                                  
CONECT   25   24   26   17                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   51   52   53                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    7.3530    1.8867    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    2.1303    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    1.0530    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    1.3196    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.3163    0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.2422    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.2145    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.7943   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -1.8635   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.0499   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -2.8365   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -2.7512   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -3.7573   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -1.6717   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.7159   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.3693   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.5976   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    1.3287   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    1.8707   -2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    2.6246   -3.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329    1.5320   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    1.0028   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865    1.1750   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.2679    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.0730    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -0.6951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -0.9018    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -1.2380    2.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.0054    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    0.8834    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    2.6879    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911    1.8174    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    2.1888    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    3.1030    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    0.9316   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    0.0906    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    2.3452    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    1.2569    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.4653   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -3.6749   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -3.3346   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -4.6812   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.0290   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.5922   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.0062   -3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.5946   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.8580   -4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    2.0979   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    1.9737    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.1551    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -2.7063    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -2.6201    4.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.2999    4.5670 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 15  8  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END

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

Synonyms

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

Chemical Formula

C₂₁H₂₄O₈

Average Mass

404.4150 Da

Monoisotopic Mass

404.14712 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H24O8/c1-5-6-7-28-21(25)18-15(23)8-12(2)9-16(18)29-19-14(20(24)27-4)10-13(22)11-17(19)26-3/h8-11,22-23H,5-7H2,1-4H3

InChI Key

AMBZQPZFNBPPTD-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

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	3.82	ALOGPS
logP	5.2	ChemAxon
logS	-4.3	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	10	ChemAxon
Refractivity	105.69 m³·mol⁻¹	ChemAxon
Polarizability	42.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001125

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24707900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25111483

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 N-butyl asterrate (NP0007953)

MOL for NP0007953 (N-butyl asterrate)

3D MOL for NP0007953 (N-butyl asterrate)

3D SDF for NP0007953 (N-butyl asterrate)

3D-SDF for NP0007953 (N-butyl asterrate)

PDB for NP0007953 (N-butyl asterrate)

3D PDB for NP0007953 (N-butyl asterrate)

SMILES for NP0007953 (N-butyl asterrate)

INCHI for NP0007953 (N-butyl asterrate)

Structure for NP0007953 (N-butyl asterrate)

3D Structure for NP0007953 (N-butyl asterrate)