NP-MRD: Showing NP-Card for Gymnastatin S (NP0013735)

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Record Information

Version

2.0

Created at

2021-01-05 23:00:42 UTC

Updated at

2021-07-15 17:15:19 UTC

NP-MRD ID

NP0013735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnastatin S

Provided By

NPAtlas

Description

Gymnastatin S is found in Gymnascella. Gymnastatin S was first documented in 2015 (PMID: 25600409). Based on a literature review very few articles have been published on CHEMBL3402605.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119493D          

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M  END

     RDKit          3D

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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 10  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  6  0  0  0
 22 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
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])/C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO6/c1-12(9-13(2)10-18(23)24)3-8-17(22)20-16(19(25)26)11-14-4-6-15(21)7-5-14/h3-9,13,16,21H,10-11H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/b8-3+,12-9+/t13-,16-/m0/s1

> <INCHI_KEY>
QDUUNHXRESPFEU-UPEYRWOYSA-N

> <FORMULA>
C19H23NO6

> <MOLECULAR_WEIGHT>
361.394

> <EXACT_MASS>
361.152537465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.560034098665994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4E,6E)-7-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3,5-dimethylhepta-4,6-dienoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.362315942333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.577164786475177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6702984691372627

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4484763365055998

> <JCHEM_POLAR_SURFACE_AREA>
123.93000000000002

> <JCHEM_REFRACTIVITY>
96.87879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,6E)-7-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3,5-dimethylhepta-4,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    3.4522    1.9930   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.7062   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    0.6322   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.6511   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.6433   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    2.7145   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.4802    0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.5351    0.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3978   -0.4477   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -0.3973    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    0.5329   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0041    0.6067    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -0.2804    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8237   -0.2530    1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -1.2209    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -1.2640    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.2529    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.0182    2.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    0.2803    2.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.3467   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -0.4001   -1.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3247   -1.5922   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.7293    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -0.8054   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -0.6119   -1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -1.0923    0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    2.3078   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    2.0948   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    2.7824   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.2971   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.5562   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.3744    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.5638    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.4500    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.1775   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    1.2035   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    1.3255   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4718   -0.8284    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653   -1.9234    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -2.0081    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.2759    3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.2485   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.5044   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -1.3476   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -2.4946   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -1.7656   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    0.1373    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -1.6175    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7163   -0.3277    1.2988 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 26 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       3.452   1.993  -1.491  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.001   0.706  -0.936  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.598   0.632  -0.499  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.651  -0.591  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.626   1.643  -0.177  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.277   2.715  -0.339  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.192   0.480   0.373  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.610   0.535   0.772  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.398  -0.448  -0.067  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.818  -0.397   0.332  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.672   0.533  -0.244  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.004   0.607   0.082  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.497  -0.280   1.014  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.824  -0.253   1.379  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.674  -1.221   1.608  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.343  -1.264   1.256  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.644   0.253   2.219  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.603  -0.018   2.864  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.834   0.280   2.918  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.783  -0.347  -0.821  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.200  -0.400  -1.222  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.325  -1.592  -2.178  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.030  -0.729   0.019  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.456  -0.805  -0.273  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.877  -0.612  -1.432  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.359  -1.092   0.727  0.00  0.00           O+0
HETATM   27  H   UNK     0       2.837   2.308  -2.375  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.507   2.095  -1.703  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.211   2.782  -0.718  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.250  -0.297  -0.090  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.224   2.556  -1.024  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.641  -0.374   0.492  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.962   1.564   0.537  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.965  -1.450   0.134  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.282  -0.178  -1.134  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.238   1.204  -0.967  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.674   1.325  -0.360  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.472  -0.828   0.846  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.065  -1.923   2.347  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.684  -2.008   1.715  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.056  -0.276   3.716  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.327  -1.248  -0.391  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.611   0.504  -1.652  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.108  -1.348  -2.910  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.548  -2.495  -1.586  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.373  -1.766  -2.714  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.870   0.137   0.717  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.622  -1.617   0.529  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.716  -0.328   1.299  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   20                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32                                                  
CONECT    8    7    9   17   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   38                                                       
CONECT   15   13   16   39                                                  
CONECT   16   15   10   40                                                  
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   41                                                       
CONECT   20    2   21   42                                                  
CONECT   21   20   22   23   43                                             
CONECT   22   21   44   45   46                                             
CONECT   23   21   24   47   48                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   49                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   26                                                            
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
    3.4522    1.9930   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.7062   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    0.6322   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.6511   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.6433   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    2.7145   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.4802    0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.5351    0.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3978   -0.4477   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -0.3973    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    0.5329   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0041    0.6067    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -0.2804    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8237   -0.2530    1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -1.2209    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -1.2640    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.2529    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.0182    2.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    0.2803    2.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.3467   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -0.4001   -1.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3247   -1.5922   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.7293    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -0.8054   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -0.6119   -1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -1.0923    0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    2.3078   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    2.0948   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    2.7824   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.2971   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.5562   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.3744    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.5638    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.4500    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.1775   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    1.2035   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    1.3255   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4718   -0.8284    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653   -1.9234    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -2.0081    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.2759    3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.2485   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.5044   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -1.3476   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -2.4946   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -1.7656   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    0.1373    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -1.6175    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7163   -0.3277    1.2988 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₆

Average Mass

361.3940 Da

Monoisotopic Mass

361.15254 Da

IUPAC Name

(3R,4E,6E)-7-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3,5-dimethylhepta-4,6-dienoic acid

Traditional Name

(3R,4E,6E)-7-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3,5-dimethylhepta-4,6-dienoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC(O)=O)\C=C(/C)\C=C\C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C19H23NO6/c1-12(9-13(2)10-18(23)24)3-8-17(22)20-16(19(25)26)11-14-4-6-15(21)7-5-14/h3-9,13,16,21H,10-11H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/b8-3+,12-9+/t13-,16?/m0/s1

InChI Key

QDUUNHXRESPFEU-UPEYRWOYSA-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
Gymnascella	NPAtlas	25600409

Chemical Taxonomy

Classification

Not classified

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	2.28	ALOGPS
logP	2.36	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.88 m³·mol⁻¹	ChemAxon
Polarizability	38.56 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

NPA005453

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58987999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118729207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hammerschmidt L, Aly AH, Abdel-Aziz M, Muller WE, Lin W, Daletos G, Proksch P: Cytotoxic acyl amides from the soil fungus Gymnascella dankaliensis. Bioorg Med Chem. 2015 Feb 15;23(4):712-9. doi: 10.1016/j.bmc.2014.12.068. Epub 2015 Jan 3. [PubMed:25600409 ]

Showing NP-Card for Gymnastatin S (NP0013735)

MOL for NP0013735 (Gymnastatin S)

3D MOL for NP0013735 (Gymnastatin S)

3D SDF for NP0013735 (Gymnastatin S)

3D-SDF for NP0013735 (Gymnastatin S)

PDB for NP0013735 (Gymnastatin S)

3D PDB for NP0013735 (Gymnastatin S)

SMILES for NP0013735 (Gymnastatin S)

INCHI for NP0013735 (Gymnastatin S)

Structure for NP0013735 (Gymnastatin S)

3D Structure for NP0013735 (Gymnastatin S)