NP-MRD: Showing NP-Card for Tenellone A (NP0005836)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:55 UTC

Updated at

2021-07-15 16:53:07 UTC

NP-MRD ID

NP0005836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenellone A

Provided By

NPAtlas

Description

Tenellone A is found in Diaporthe sp. Based on a literature review very few articles have been published on 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 62 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118233D          

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    3.6097    2.0533    0.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2704    2.6983    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0843   -1.4435    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7993   -3.0929    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1666   -3.5900   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -2.0409   -4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5826    0.1048    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8972   -0.3447    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    0.4919    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.7439    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    2.2320    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916    3.1322   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.7231   -1.3017 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
  2  4  2  3  0  0  0
  4  5  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 27 28  1  0  0  0  0
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 27 30  1  6  0  0  0
 22 31  2  0  0  0  0
 31 32  1  0  0  0  0
 14  6  1  0  0  0  0
 31 17  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
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  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
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 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C(C(=O)C2=C([H])C(=C([H])C(OC([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C([H])([H])[H])=C1C([H])=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3/t21-/m1/s1

> <INCHI_KEY>
AXMCRMUBMNEKLN-UHFFFAOYSA-N

> <FORMULA>
C25H30O7

> <MOLECULAR_WEIGHT>
442.508

> <EXACT_MASS>
442.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.74071580036649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl}-6-hydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
5.299002416666665

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.24982221810215

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.625899088240571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1219222835776392

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
124.23829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl}-6-hydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    0.4649    2.7231   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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  5  6  1  0
  6  7  2  0
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  9 10  1  0
  9 11  1  0
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 11 14  2  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  6
 22 31  2  0
 31 32  1  0
 14  6  1  0
 31 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
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 10 44  1  0
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 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 32 62  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      -3.714   2.288   1.464  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.714   1.249   1.759  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.111   1.758   2.091  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.559  -0.044   1.774  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.355  -0.854   1.510  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.495  -1.657   0.242  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.362  -2.753   0.353  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.695  -3.470  -0.806  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.146  -3.066  -2.018  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.494  -3.789  -3.142  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.284  -1.978  -2.090  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.761  -1.645  -3.393  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.901  -0.594  -3.380  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.960  -1.272  -0.946  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.027  -0.204  -0.987  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.333   0.893  -1.563  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.683  -0.241  -0.405  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.298  -1.375   0.288  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.953  -1.498   0.880  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.387  -2.713   1.618  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.858  -0.428   0.770  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.508   0.694   0.097  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.349   1.755  -0.039  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.610   2.053   0.350  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.668   1.160  -0.187  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.610   1.249  -1.599  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.066   1.619   0.195  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.065   0.664  -0.467  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.334   1.488   1.682  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.240   2.894  -0.291  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.225   0.774  -0.490  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.150   1.920  -1.187  0.00  0.00           O+0
HETATM   33  H   UNK     0      -4.154   3.318   1.645  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.757   2.188   1.996  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.461   2.185   0.373  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.270   2.698   1.528  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.150   2.008   3.187  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.859   0.974   1.855  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.489  -0.629   2.037  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.084  -1.444   2.381  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.536  -0.088   1.330  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.799  -3.093   1.271  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.380  -4.325  -0.723  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.167  -3.590  -4.082  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.911  -2.041  -4.301  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.984  -2.206   0.379  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.473  -2.849   1.431  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.899  -3.623   1.251  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.209  -2.607   2.711  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.806  -0.582   1.276  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.686   2.183   1.468  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.838   3.094  -0.040  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.583   0.105   0.116  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.921   1.887  -1.910  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.768   0.567  -1.532  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.085   1.014  -0.297  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.897  -0.345   0.024  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.763   0.492   1.930  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.473   1.744   2.320  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.115   2.232   1.925  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.192   3.132  -0.395  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.465   2.723  -1.302  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   39                                                  
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   44                                                       
CONECT   11    9   12   14                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12                                                            
CONECT   14   11   15    6                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   31                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   47   48   49                                             
CONECT   21   19   22   50                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   51   52                                             
CONECT   25   24   26   27   53                                             
CONECT   26   25   54                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27   55   56   57                                             
CONECT   29   27   58   59   60                                             
CONECT   30   27   61                                                       
CONECT   31   22   32   17                                                  
CONECT   32   31   62                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -3.7136    2.2884    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    1.2494    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114    1.7579    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -0.0437    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -0.8542    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.6568    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -2.7526    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -3.4698   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -3.0657   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -3.7891   -3.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.9784   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -1.6451   -3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.5944   -3.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -1.2725   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -0.2035   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    0.8927   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -0.2410   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -1.3748    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -1.4983    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -2.7127    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.4283    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.6940    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.7547   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    2.0533    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.1602   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6097    1.2492   -1.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.6186    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0653    0.6637   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    1.4881    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.8939   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.7738   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.9195   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    3.3182    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    2.1878    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    2.1854    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    2.6983    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    2.0084    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588    0.9743    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895   -0.6293    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -1.4435    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.0877    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -3.0929    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -4.3255   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -3.5900   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -2.0409   -4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -2.2059    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -2.8492    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -3.6226    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -2.6068    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.5816    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.1828    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    3.0941   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    0.1048    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.8865   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    0.5667   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    1.0136   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972   -0.3447    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    0.4919    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.7439    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    2.2320    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916    3.1322   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.7231   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  6
 22 31  2  0
 31 32  1  0
 14  6  1  0
 31 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  6
 26 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 32 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₇

Average Mass

442.5080 Da

Monoisotopic Mass

442.19915 Da

IUPAC Name

2-{3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl}-6-hydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

Traditional Name

2-{3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl}-6-hydroxy-3-(3-methylbut-2-en-1-yl)benzaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(C(=O)C2=CC(C)=CC(OCC(O)C(C)(C)O)=C2O)C(C=O)=C(O)C=C1

InChI Identifier

InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3

InChI Key

AXMCRMUBMNEKLN-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
Diaporthe sp.	NPAtlas	15844962

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Hydroxybenzaldehyde
Phenoxy compound
Aryl ketone
Phenol ether
P-cresol
Benzoyl
Benzaldehyde
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Toluene
Phenol
Alkyl aryl ether
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
1,2-diol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Alcohol
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	3.15	ALOGPS
logP	5.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.24 m³·mol⁻¹	ChemAxon
Polarizability	47.74 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

NPA010461

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24691428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tenellone A (NP0005836)

MOL for NP0005836 (Tenellone A)

3D MOL for NP0005836 (Tenellone A)

3D SDF for NP0005836 (Tenellone A)

3D-SDF for NP0005836 (Tenellone A)

PDB for NP0005836 (Tenellone A)

3D PDB for NP0005836 (Tenellone A)

SMILES for NP0005836 (Tenellone A)

INCHI for NP0005836 (Tenellone A)

Structure for NP0005836 (Tenellone A)

3D Structure for NP0005836 (Tenellone A)