NP-MRD: Showing NP-Card for Tenellic acid D (NP0001611)

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Record Information

Version

2.0

Created at

2020-09-23 01:58:32 UTC

Updated at

2021-08-10 02:55:40 UTC

NP-MRD ID

NP0001611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenellic acid D

Provided By

NPAtlas

Description

6-(2-Formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoic acid 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. Tenellic acid D is found in Dendrospora tenella. Based on a literature review very few articles have been published on 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 64 65  0  0  0  0            999 V2000
   -0.1942   -3.1708   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -2.9679   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3157   -0.9256   -0.7231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3618   -1.7166   -0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8197   -1.4187    1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8839   -2.4656    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.4032   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117433D          

 64 65  0  0  0  0            999 V2000
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    1.5086   -3.1742    2.2006 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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 29  3  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  6  0  0  0
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 32 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C(C([H])=C2C([H])=O)C([H])([H])[H])C([H])=C([H])C(=C1OC([H])([H])[H])[C@]([H])(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O7/c1-14(2)9-21(31-13-15(3)4)18-7-8-20(22(25(28)29)24(18)30-6)32-23-17(12-26)10-16(5)11-19(23)27/h7-8,10-12,14-15,21,27H,9,13H2,1-6H3,(H,28,29)/t21-/m1/s1

> <INCHI_KEY>
RSHGBXXCFTYVDQ-UHFFFAOYSA-N

> <FORMULA>
C25H32O7

> <MOLECULAR_WEIGHT>
444.524

> <EXACT_MASS>
444.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.35829183858457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.686568146999999

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.083381983316539

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1780201040215292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.626208787439214

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
123.02799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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    1.5086   -3.1742    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4 15  1  0
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 29  3  1  0
 26 19  1  0
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  5 36  1  6
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 32 64  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      -0.194  -3.171  -2.205  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.325  -2.968  -0.838  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.027  -1.751  -0.240  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.004  -0.816  -0.094  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.316  -0.926  -0.723  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.362  -1.717  -0.034  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.820  -1.419   1.311  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.780  -1.504   2.395  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.884  -2.466   1.709  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.881   0.403  -0.685  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.029   0.980  -1.892  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.801   2.277  -1.748  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.171   3.285  -0.856  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.216   2.030  -1.265  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.638   0.351   0.517  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.636   0.578   0.954  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.677  -0.383   0.808  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.913  -0.053   1.285  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.075   0.441   0.786  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.056  -0.168   0.060  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.963  -1.488  -0.275  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.195   0.521  -0.376  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.417   1.838  -0.113  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.632   2.562  -0.578  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.454   2.487   0.622  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.330   1.837   1.061  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.468   2.571   1.940  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.613   3.788   2.150  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.288  -1.540   0.203  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.159  -2.747   0.206  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.801  -3.170  -0.711  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.175  -3.410   1.456  0.00  0.00           O+0
HETATM   33  H   UNK     0      -0.103  -2.283  -2.834  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.122  -3.747  -2.534  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.650  -3.850  -2.467  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.219  -1.185  -1.762  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.271  -1.617  -0.725  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.116  -2.825  -0.139  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.348  -0.454   1.461  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.109  -2.362   2.201  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.291  -0.565   2.640  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.330  -1.790   3.347  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.577  -2.090   2.472  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.393  -3.365   2.083  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.485  -2.684   0.791  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.467   0.390  -2.693  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.014   1.296  -2.248  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.891   2.721  -2.762  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.377   3.828  -1.373  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.970   4.079  -0.673  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.903   2.924   0.148  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.801   2.966  -1.521  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.270   1.920  -0.177  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.738   1.231  -1.841  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.370   1.152   0.678  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.875   1.508   1.416  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.671  -1.929  -0.820  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.921  -0.054  -0.955  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.480   1.813  -0.494  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.830   3.444   0.084  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.556   2.813  -1.635  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.613   3.553   0.850  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.659   2.081   2.452  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.509  -3.174   2.201  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   10   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8    9   39                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   43   44   45                                             
CONECT   10    5   11                                                       
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   14   48                                             
CONECT   13   12   49   50   51                                             
CONECT   14   12   52   53   54                                             
CONECT   15    4   16   55                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   57                                                       
CONECT   22   20   23   58                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   59   60   61                                             
CONECT   25   23   26   62                                                  
CONECT   26   25   27   19                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27                                                            
CONECT   29   17   30    3                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   64                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   32                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

RDKit          3D

64 65  0  0  0  0  0  0  0  0999 V2000
   -0.1942   -3.1708   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -2.9679   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -1.7508   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -0.8162   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -0.9256   -0.7231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3618   -1.7166   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.4187    1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7803   -1.5038    2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -2.4656    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.4032   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9797   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    2.2773   -1.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1705    3.2852   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    2.0304   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    0.3507    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    0.5778    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -0.3825    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.0531    1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    0.4406    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -0.1677    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.4879   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.5213   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    1.8377   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    2.5615   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    2.4867    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.8370    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    2.5705    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    3.7880    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -1.5400    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.7468    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -3.1704   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -3.4101    1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.2831   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -3.7469   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -3.8500   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.1847   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -1.6165   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -2.8247   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.4540    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.3619    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.5654    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -1.7904    3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -2.0896    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.3646    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -2.6843    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    0.3901   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    1.2962   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    2.7209   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    3.8275   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    4.0791   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    2.9241    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    2.9662   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.9201   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    1.2310   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.1524    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.5084    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -1.9289   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   -0.0537   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    1.8134   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298    3.4440    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    2.8128   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    3.5532    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    2.0806    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -3.1742    2.2006 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  3  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  6
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
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 12 48  1  6
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 32 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(2-Formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoate	Generator
TENELLate D	Generator

Chemical Formula

C₂₅H₃₂O₇

Average Mass

444.5240 Da

Monoisotopic Mass

444.21480 Da

IUPAC Name

6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid

Traditional Name

6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C(C([H])=C2C([H])=O)C([H])([H])[H])C([H])=C([H])C(=C1OC([H])([H])[H])[C@]([H])(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H32O7/c1-14(2)9-21(31-13-15(3)4)18-7-8-20(22(25(28)29)24(18)30-6)32-23-17(12-26)10-16(5)11-19(23)27/h7-8,10-12,14-15,21,27H,9,13H2,1-6H3,(H,28,29)/t21-/m1/s1

InChI Key

RSHGBXXCFTYVDQ-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrospora tenella	NPAtlas	10217713

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
Diaryl ether
O-methoxybenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzylether
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Phenoxy compound
Benzoyl
M-cresol
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Aryl-aldehyde
1-hydroxy-4-unsubstituted benzenoid
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	5.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	123.03 m³·mol⁻¹	ChemAxon
Polarizability	48.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012178

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8869945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10694600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tenellic acid D (NP0001611)

MOL for NP0001611 (Tenellic acid D)

3D MOL for NP0001611 (Tenellic acid D)

3D SDF for NP0001611 (Tenellic acid D)

3D-SDF for NP0001611 (Tenellic acid D)

PDB for NP0001611 (Tenellic acid D)

3D PDB for NP0001611 (Tenellic acid D)

SMILES for NP0001611 (Tenellic acid D)

INCHI for NP0001611 (Tenellic acid D)

Structure for NP0001611 (Tenellic acid D)

3D Structure for NP0001611 (Tenellic acid D)