NP-MRD: Showing NP-Card for Cytosporone B (NP0003560)

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Record Information

Version

2.0

Created at

2020-12-09 00:46:41 UTC

Updated at

2021-07-15 16:46:44 UTC

NP-MRD ID

NP0003560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytosporone B

Provided By

NPAtlas

Description

Cytosporone B, also known as dothiorelone g, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Cytosporone B is found in Diaporthe. Cytosporone B was first documented in 2020 (PMID: 33289551). Based on a literature review a small amount of articles have been published on Cytosporone B (PMID: 34288735) (PMID: 34096590) (PMID: 33798945).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117483D          

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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 10  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003560

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3

> <INCHI_KEY>
UVVWQQKSNZLUQA-UHFFFAOYSA-N

> <FORMULA>
C18H26O5

> <MOLECULAR_WEIGHT>
322.401

> <EXACT_MASS>
322.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08540238874141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.637592163333332

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.757881616302202

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.786875655546493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.916522190175521

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.87979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3,5-dihydroxy-2-octanoylphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -5.3058   -1.1896    2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -0.5228    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -1.3589   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.7882    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.5954    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -1.0876    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.1578    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.0419   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.8846   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    1.1652   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.1708   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    2.9580   -2.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.3732   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    1.6109   -3.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    1.8487   -4.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    0.6404   -2.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.4155   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -0.6321   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.0630    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    1.1610    0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.8766    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.3776    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -1.5578    3.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -2.2751    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -0.7660    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.9805    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.2456    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    0.4336    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -2.2714   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -0.7894   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.4241    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -2.3410   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    0.0090   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.0415    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.7066   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.6829    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.7420    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -0.1370    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    3.6736   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.1624   -4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.3903   -5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0135   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -1.2772   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.2610   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    0.2401    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.2251    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -1.8144    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.2981    4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -2.4293    3.0540 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  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      -5.306  -1.190   2.398  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.269  -0.523   1.061  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.700  -1.359  -0.046  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.283  -1.788   0.192  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.350  -0.595   0.345  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.944  -1.088   0.584  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055   0.158   0.765  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.019   1.042  -0.371  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.037   1.885  -0.363  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.897   1.165  -1.476  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.619   2.171  -2.446  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.510   2.958  -2.211  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.398   2.373  -3.552  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.509   1.611  -3.799  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.272   1.849  -4.933  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.802   0.640  -2.887  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.006   0.416  -1.733  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.470  -0.632  -0.815  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.273  -0.063   0.311  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.468   1.161   0.385  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.817  -0.877   1.294  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.582  -0.378   2.377  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.021  -1.558   3.242  0.00  0.00           C+0
HETATM   24  H   UNK     0      -5.500  -2.275   2.333  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.188  -0.766   2.962  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.349  -0.981   2.936  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.314  -0.246   0.769  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.723   0.434   1.149  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.316  -2.271  -0.193  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.760  -0.789  -0.975  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.152  -2.424   1.075  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.957  -2.341  -0.715  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.331   0.009  -0.587  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.638   0.042   1.198  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.604  -1.707  -0.251  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.940  -1.683   1.522  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.584   0.742   1.654  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.857  -0.137   1.257  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.718   3.674  -2.890  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.139   3.162  -4.269  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.102   1.390  -5.824  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.668   0.014  -3.034  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.199  -1.277  -1.405  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.690  -1.261  -0.418  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.928   0.240   3.059  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.450   0.225   2.059  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.044  -1.814   2.896  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.984  -1.298   4.314  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.352  -2.429   3.054  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   39                                                       
CONECT   13   11   14   40                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   41                                                       
CONECT   16   14   17   42                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19   43   44                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   45   46                                             
CONECT   23   22   47   48   49                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
   -5.3058   -1.1896    2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -0.5228    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -1.3589   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.7882    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.5954    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -1.0876    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.1578    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.0419   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.8846   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    1.1652   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.1708   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    2.9580   -2.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.3732   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    1.6109   -3.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    1.8487   -4.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    0.6404   -2.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.4155   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -0.6321   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.0630    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    1.1610    0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.8766    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.3776    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -1.5578    3.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -2.2751    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -0.7660    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.9805    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.2456    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    0.4336    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -2.2714   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -0.7894   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.4241    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -2.3410   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    0.0090   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.0415    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.7066   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.6829    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.7420    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -0.1370    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    3.6736   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.1624   -4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.3903   -5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0135   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -1.2772   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.2610   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    0.2401    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.2251    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -1.8144    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.2981    4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -2.4293    3.0540 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid	HMDB
Dothiorelone g	HMDB
CSN-b	MeSH

Chemical Formula

C₁₈H₂₆O₅

Average Mass

322.4010 Da

Monoisotopic Mass

322.17802 Da

IUPAC Name

ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

Traditional Name

ethyl (3,5-dihydroxy-2-octanoylphenyl)acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)C1=C(O)C=C(O)C=C1CC(=O)OCC

InChI Identifier

InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3

InChI Key

UVVWQQKSNZLUQA-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	NPAtlas	11112639

Species Where Detected

Species Name	Source	Reference
Phomopsis sp. ZSU-H76	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Benzoyl
Aryl alkyl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
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	4.19	ALOGPS
logP	4.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.88 m³·mol⁻¹	ChemAxon
Polarizability	36.09 Å³	ChemAxon
Number of Rings	1	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

NPA011735

HMDB ID

HMDB0250727

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033748

Chemspider ID

8862638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10687292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pulakazhi Venu VK, Alston L, Iftinca MC, Tsai YC, Stephens M, Warriyar V, Rehal S, Hudson GM, Szczepanski H, von der Weid PY, Altier C, Hirota SA: NR4A1 modulates inflammation-associated intestinal fibrosis and dampens fibrogenic signaling in myofibroblasts. Am J Physiol Gastrointest Liver Physiol. 2021 Jul 21. doi: 10.1152/ajpgi.00338.2019. [PubMed:34288735 ]
Safe S, Shrestha R, Mohankumar K: Orphan nuclear receptor 4A1 (NR4A1) and novel ligands. Essays Biochem. 2021 Jun 7. pii: 228947. doi: 10.1042/EBC20200164. [PubMed:34096590 ]
Ismaiel M, Murphy B, Aldhafiri S, Giffney HE, Thornton K, Mukhopadhya A, Keogh CE, Fattah S, Mohan HM, Cummins EP, Murphy EP, Winter DC, Crean D: The NR4A agonist, Cytosporone B, attenuates pro-inflammatory mediators in human colorectal cancer tissue ex vivo. Biochem Biophys Res Commun. 2021 May 21;554:179-185. doi: 10.1016/j.bbrc.2021.03.110. Epub 2021 Mar 30. [PubMed:33798945 ]
Munoz-Tello P, Lin H, Khan P, de Vera IMS, Kamenecka TM, Kojetin DJ: Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1. J Med Chem. 2020 Dec 24;63(24):15639-15654. doi: 10.1021/acs.jmedchem.0c00894. Epub 2020 Dec 8. [PubMed:33289551 ]

Showing NP-Card for Cytosporone B (NP0003560)

MOL for NP0003560 (Cytosporone B)

3D MOL for NP0003560 (Cytosporone B)

3D SDF for NP0003560 (Cytosporone B)

3D-SDF for NP0003560 (Cytosporone B)

PDB for NP0003560 (Cytosporone B)

3D PDB for NP0003560 (Cytosporone B)

SMILES for NP0003560 (Cytosporone B)

INCHI for NP0003560 (Cytosporone B)

Structure for NP0003560 (Cytosporone B)

3D Structure for NP0003560 (Cytosporone B)