NP-MRD: Showing NP-Card for Trichostatin D (NP0003260)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:28 UTC

Updated at

2021-07-15 16:45:56 UTC

NP-MRD ID

NP0003260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichostatin D

Provided By

NPAtlas

Description

Trichostatin D 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. Trichostatin D is found in Streptomyces. It was first documented in 2000 (PMID: 10805579). Based on a literature review very few articles have been published on trichostatin D (PMID: 16900486).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 65 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117463D          

 65 66  0  0  0  0            999 V2000
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   10.1897   -0.2687   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  2 20  2  0  0  0  0
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 18  9  1  0  0  0  0
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 33 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(ON([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C(=O)C2=C([H])C([H])=C(C([H])=C2[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1

> <INCHI_KEY>
YECWTLGLNDDPGE-YPBJGXFISA-N

> <FORMULA>
C23H32N2O8

> <MOLECULAR_WEIGHT>
464.515

> <EXACT_MASS>
464.215865998

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.186752823794805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hepta-2,4-dienamide

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.3736295506666652

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.298462943536148

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.094136504257628

> <JCHEM_PKA_STRONGEST_BASIC>
3.3603683615272475

> <JCHEM_POLAR_SURFACE_AREA>
148.79000000000002

> <JCHEM_REFRACTIVITY>
122.38329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichostatin D

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 32 64  1  0
 33 65  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      -1.105  -2.386   0.024  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.612  -1.040   0.340  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.826  -0.772   0.611  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.706  -1.718   0.581  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.147  -1.535   0.837  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.880  -2.534   0.771  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.647  -0.279   1.137  0.00  0.00           N+0
HETATM    8  O   UNK     0       4.983  -0.109   1.371  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.719  -0.135   0.211  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.172   1.153  -0.093  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.491   1.365   0.228  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.765   2.869   0.034  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.530   3.240  -1.272  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.422   0.567  -0.632  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.702   0.553  -0.050  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.901  -0.839  -0.758  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.405  -1.132  -2.032  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.845  -1.098   0.325  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.456  -1.159   1.564  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.485  -0.082   0.391  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.872   0.088   0.238  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.964   1.035  -1.045  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.910  -0.872   0.094  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.794  -2.094   0.102  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.313  -0.417  -0.086  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.333  -1.325  -0.313  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.645  -1.003  -0.469  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.026   0.308  -0.402  0.00  0.00           C+0
HETATM   29  N   UNK     0      -9.383   0.707  -0.555  0.00  0.00           N+0
HETATM   30  C   UNK     0      -9.833   2.081  -0.471  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.385  -0.327  -0.813  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.056   1.257  -0.178  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.706   0.896  -0.021  0.00  0.00           C+0
HETATM   34  H   UNK     0      -1.700  -2.401  -0.932  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.181  -2.948  -0.382  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.423  -3.018   0.830  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.141   0.233   0.838  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.375  -2.747   0.366  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.030   0.552   1.194  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.050  -0.474  -0.632  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.723   1.154   1.309  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.070   3.388   0.746  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.794   3.074   0.386  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.319   3.044  -1.813  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.541   1.028  -1.640  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.190  -0.269  -0.378  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.762  -1.530  -0.570  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.249  -2.130  -2.024  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.463  -2.121   0.073  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.852  -0.971   2.328  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.957   0.924   0.620  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.182   0.886   1.040  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.809   0.754  -1.653  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.038   0.842  -1.667  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.866   2.073  -0.720  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.059  -2.393  -0.372  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.355  -1.786  -0.640  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.943   2.127  -0.525  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.565   2.437   0.567  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.340   2.761  -1.172  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.690  -0.780   0.133  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.047  -1.103  -1.513  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.310   0.148  -1.232  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.286   2.309  -0.112  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.983   1.675   0.170  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   20                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18   40                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   14   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   44                                                       
CONECT   14   11   15   16   45                                             
CONECT   15   14   46                                                       
CONECT   16   14   17   18   47                                             
CONECT   17   16   48                                                       
CONECT   18   16   19    9   49                                             
CONECT   19   18   50                                                       
CONECT   20    2   21   51                                                  
CONECT   21   20   22   23   52                                             
CONECT   22   21   53   54   55                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27   56                                                  
CONECT   27   26   28   57                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   58   59   60                                             
CONECT   31   29   61   62   63                                             
CONECT   32   28   33   64                                                  
CONECT   33   32   25   65                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
   -1.1046   -2.3859    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.0397    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.7723    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -1.7185    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.5352    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -2.5343    0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -0.2787    1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -0.1094    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -0.1352    0.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1723    1.1531   -0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    1.3655    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7653    2.8691    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303    3.2402   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220    0.5669   -0.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7017    0.5525   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006   -0.8385   -0.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4054   -1.1316   -2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -1.0979    0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4560   -1.1593    1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -0.0823    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.0877    0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9644    1.0346   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -0.8718    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -2.0944    0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -0.4174   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329   -1.3245   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6453   -1.0033   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0260    0.3080   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3832    0.7073   -0.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    2.0809   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849   -0.3268   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    1.2569   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    0.8961   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -2.4006   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -2.9477   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -3.0185    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    0.2334    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -2.7470    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.5515    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -0.4740   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    1.1542    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700    3.3880    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    3.0739    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    3.0440   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    1.0278   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897   -0.2687   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617   -1.5302   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493   -2.1298   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -2.1214    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -0.9711    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.9243    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    0.8862    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    0.7543   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.8424   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.0733   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -2.3930   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3547   -1.7864   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9430    2.1265   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5650    2.4365    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3398    2.7610   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895   -0.7799    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470   -1.1027   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3105    0.1484   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    2.3085   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    1.6752    0.1697 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  2 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  2  0
 18  9  1  0
 33 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  6
 11 41  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  6
 15 46  1  0
 16 47  1  1
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 21 52  1  1
 22 53  1  0
 22 54  1  0
 22 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose	ChEBI
1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-a-D-glucopyranose	Generator
1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-α-D-glucopyranose	Generator
Trichostatin-D	MeSH

Chemical Formula

C₂₃H₃₂N₂O₈

Average Mass

464.5150 Da

Monoisotopic Mass

464.21587 Da

IUPAC Name

(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hepta-2,4-dienamide

Traditional Name

trichostatin D

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C(/C)\C=C\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1

InChI Key

YECWTLGLNDDPGE-YPBJGXFISA-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
Streptomyces	NPAtlas	10805579

Species Where Detected

Species Name	Source	Reference
Streptomyces violaceusniger	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
Hexose monosaccharide
Phenylpropane
Benzoyl
Tertiary aliphatic/aromatic amine
Aryl alkyl ketone
Dialkylarylamine
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Amino acid or derivatives
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Primary alcohol
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

trichostatin (CHEBI:39160 )
O-amino sugar (CHEBI:39160 )

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	0.71	ALOGPS
logP	0.37	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.38 m³·mol⁻¹	ChemAxon
Polarizability	50.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007308

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015498

Chemspider ID

8022977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9847263

PDB ID

Not Available

ChEBI ID

39160

Good Scents ID

Not Available

References

General References

Hayakawa Y, Nakai M, Furihata K, Shin-ya K, Seto H: Trichostatin D, a new inducer of phenotypic reversion in transformed cells. J Antibiot (Tokyo). 2000 Feb;53(2):179-83. doi: 10.7164/antibiotics.53.179. [PubMed:10805579 ]
Tatsuta K, Hosokawa S: Total syntheses of polyketide-derived bioactive natural products. Chem Rec. 2006;6(4):217-33. doi: 10.1002/tcr.20084. [PubMed:16900486 ]

Showing NP-Card for Trichostatin D (NP0003260)

MOL for NP0003260 (Trichostatin D)

3D MOL for NP0003260 (Trichostatin D)

3D SDF for NP0003260 (Trichostatin D)

3D-SDF for NP0003260 (Trichostatin D)

PDB for NP0003260 (Trichostatin D)

3D PDB for NP0003260 (Trichostatin D)

SMILES for NP0003260 (Trichostatin D)

INCHI for NP0003260 (Trichostatin D)

Structure for NP0003260 (Trichostatin D)

3D Structure for NP0003260 (Trichostatin D)