NP-MRD: Showing NP-Card for Aspochalasin V (NP0013348)

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Record Information

Version

2.0

Created at

2021-01-05 22:44:15 UTC

Updated at

2021-07-15 17:14:14 UTC

NP-MRD ID

NP0013348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspochalasin V

Provided By

NPAtlas

Description

Aspochalasin V is found in Aspergillus sp. Aspochalasin V was first documented in 2014 (PMID: 25272329).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119353D          

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M  END


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M  END
> <DATABASE_ID>
NP0013348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]23C(=O)[C@]([H])(SC([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])\C(=C([H])/[C@@]2([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29)/b15-11-/t17-,18+,20+,21-,22+,25+/m1/s1

> <INCHI_KEY>
SKBNNAZECLMWGM-NQSJPESDSA-N

> <FORMULA>
C25H37NO3S

> <MOLECULAR_WEIGHT>
431.64

> <EXACT_MASS>
431.249415229

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59494188072189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,6aS,14R,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-14-(methylsulfanyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,12,15-trione

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.834796021666668

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.54989031444659

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.281149911812722

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1773593989963054

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
125.04719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6aS,14R,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-14-(methylsulfanyl)-2H,3H,4H,6aH,9H,10H,11H,13H,14H,15bH-cycloundeca[e]isoindole-1,12,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  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      -1.510   4.011  -1.162  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.578   2.799  -0.212  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.605   1.325   0.182  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.722   1.688   1.108  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.622   1.172   2.473  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.963   1.849   3.280  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.207  -0.058   3.018  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.006  -0.868   2.064  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.167  -1.879   1.271  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.252  -1.518  -0.133  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.619  -1.168  -0.682  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.195  -1.506  -0.901  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.874  -1.847  -0.437  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.212  -2.651  -1.532  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.084  -2.822  -1.419  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.767  -3.609  -2.479  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.894  -2.275  -0.303  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.332  -2.233  -0.758  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.393  -0.951   0.184  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.192   0.211  -0.326  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.639   1.169   0.753  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.448   2.320   0.140  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.872   3.252   1.253  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.725   1.779  -0.483  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.393   0.851  -1.345  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.214   0.079  -1.527  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.498   0.014  -2.574  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.008  -0.628  -0.250  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.679   0.294   0.700  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.475   0.212   1.903  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.166   5.027  -0.809  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.584   3.973  -0.959  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.262   3.989  -2.245  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.027   1.026  -0.825  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.695   1.453   0.616  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.741   2.822   1.155  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.929   0.282   3.823  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.476  -0.674   3.532  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.633  -0.254   1.374  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.736  -1.470   2.656  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.602  -2.917   1.370  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.208  -1.911   1.754  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.748  -0.096  -0.840  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.711  -1.628  -1.713  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.387  -1.539  -0.006  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.349  -1.222  -1.952  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.801  -2.505   0.444  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.798  -3.048  -2.347  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.424  -4.396  -2.057  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.324  -2.914  -3.141  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.045  -4.140  -3.138  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.832  -2.999   0.535  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.000  -1.752  -0.024  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.457  -1.874  -1.793  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.669  -3.312  -0.783  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.435  -0.898   1.307  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.127  -0.102  -0.840  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.808   1.596   1.346  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.352   0.628   1.409  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.895   2.845  -0.643  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.810   2.940   1.749  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.046   3.236   2.020  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.031   4.284   0.875  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.102   0.938   0.163  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.540   1.335  -1.482  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.528   2.545  -0.499  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.669   1.720  -1.837  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   29   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   37   38                                             
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   43   44   45                                             
CONECT   12   10   13   46                                                  
CONECT   13   12   14   28   47                                             
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   19   52                                             
CONECT   18   17   53   54   55                                             
CONECT   19   17   20   28   56                                             
CONECT   20   19   21   25   57                                             
CONECT   21   20   22   58   59                                             
CONECT   22   21   23   24   60                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   64   65   66                                             
CONECT   25   20   26   67                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   13   19                                             
CONECT   29   28   30    3                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
   -1.5101    4.0115   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    2.7989   -0.2117 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7221    1.6885    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    1.1719    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.8487    3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0058   -0.8675    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -1.8791    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -1.5175   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -1.1681   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -1.5064   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.8469   -0.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2121   -2.6506   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.8222   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.6090   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -2.2747   -0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3316   -2.2332   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.9507    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1924    0.2111   -0.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6392    1.1691    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.3200    0.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8719    3.2518    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    1.7787   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.8514   -1.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.0786   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7407    2.8223    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6331   -0.2541    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -1.4695    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -2.9167    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -1.9110    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -0.0962   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -1.6279   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -1.5393   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8012   -2.5049    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -3.0479   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -4.3962   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.9141   -3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -4.1404   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -2.9994    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -1.7515   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.8744   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4353   -0.8978    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.1024   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.5956    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.6281    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    2.8446   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9403    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    3.2355    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    4.2838    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    0.9382    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.3347   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276    2.5452   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    1.7205   -1.8368 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 28 26  1  6
 28 29  1  0
 29 30  2  0
 29  3  1  0
 28 13  1  0
 28 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
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 12 46  1  0
 13 47  1  1
 14 48  1  0
 16 49  1  0
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 18 54  1  0
 18 55  1  0
 19 56  1  1
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 22 60  1  6
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 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₇NO₃S

Average Mass

431.6400 Da

Monoisotopic Mass

431.24942 Da

IUPAC Name

(3S,4S,6aS,14R,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-14-(methylsulfanyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,12,15-trione

Traditional Name

(3S,4S,6aS,14R,15aS,15bR)-4,5,8-trimethyl-3-(2-methylpropyl)-14-(methylsulfanyl)-2H,3H,4H,6aH,9H,10H,11H,13H,14H,15bH-cycloundeca[e]isoindole-1,12,15-trione

CAS Registry Number

Not Available

SMILES

CS[C@@H]1CC(=O)CCC\C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O

InChI Identifier

InChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29)/b15-11-/t17-,18+,20+,21-,22+,25+/m1/s1

InChI Key

SKBNNAZECLMWGM-NQSJPESDSA-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
Aspergillus sp.	NPAtlas	25272329

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	3.83	ALOGPS
logP	4.83	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.05 m³·mol⁻¹	ChemAxon
Polarizability	48.59 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Liu Y, Zhao S, Ding W, Wang P, Yang X, Xu J: Methylthio-aspochalasins from a marine-derived fungus Aspergillus sp. Mar Drugs. 2014 Sep 30;12(10):5124-31. doi: 10.3390/md12105124. [PubMed:25272329 ]

Showing NP-Card for Aspochalasin V (NP0013348)

MOL for NP0013348 (Aspochalasin V)

3D MOL for NP0013348 (Aspochalasin V)

3D SDF for NP0013348 (Aspochalasin V)

3D-SDF for NP0013348 (Aspochalasin V)

PDB for NP0013348 (Aspochalasin V)

3D PDB for NP0013348 (Aspochalasin V)

SMILES for NP0013348 (Aspochalasin V)

INCHI for NP0013348 (Aspochalasin V)

Structure for NP0013348 (Aspochalasin V)

3D Structure for NP0013348 (Aspochalasin V)