NP-MRD: Showing NP-Card for aspochalasin M (NP0038745)

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Record Information

Version

2.0

Created at

2021-06-20 21:21:00 UTC

Updated at

2021-06-30 00:11:42 UTC

NP-MRD ID

NP0038745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aspochalasin M

Provided By

JEOL Database JEOL Logo

Description

Aspochalasin M belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. aspochalasin M is found in Spicaria elegans. aspochalasin M was first documented in 2009 (Lin, Z., et al.). Based on a literature review very few articles have been published on Aspochalasin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123213D          

 64 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123213D          

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  5  6  2  0  0  0  0
  2  1  1  0  0  0  0
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 28  2  1  0  0  0  0
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 29 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)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@@]([H])(N([H])C(=O)[C@@]23C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-18,20,22,27H,6-10H2,1-5H3,(H,25,29)/b14-11-/t16-,17+,18+,20+,22+,24-/m1/s1

> <INCHI_KEY>
GBCXTRJHTIEBIA-DNJNAQMOSA-N

> <FORMULA>
C24H35NO4

> <MOLECULAR_WEIGHT>
401.547

> <EXACT_MASS>
401.256608611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.54104552103152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.248065884333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.444103711925383

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.345580162181403

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1261230425090076

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
114.42319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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 29 63  1  0
 29 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.271  -2.729   2.756  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.324  -1.432   1.996  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.759  -0.983   1.339  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.850   0.363   0.657  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.833   0.251  -0.500  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.040   0.841  -0.650  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.862   0.566  -1.886  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.697   1.770   0.351  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.805   3.210  -0.155  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.619   4.181   0.990  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.470   4.286   1.879  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.327   5.011   1.043  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.543   6.104   1.943  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.138   4.200   1.564  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.366   3.509   0.442  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.558   2.424   0.975  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.281   2.657   1.948  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.524   1.039   0.309  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.761   1.150  -1.190  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.294   1.976  -1.957  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.591   0.139  -1.596  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.105  -0.662  -0.519  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.608  -0.922  -0.731  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.949  -1.801  -1.954  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.469  -1.889  -2.118  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.363  -3.210  -1.841  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.788   0.200   0.729  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.577  -0.581   2.051  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.832  -1.347   2.480  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.501  -2.562   3.813  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.985  -3.449   2.344  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.720  -3.193   2.710  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.676  -1.573   1.365  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.319   0.985   1.428  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.500  -0.417  -1.298  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.375  -0.145  -2.562  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.833   0.143  -1.608  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.032   1.490  -2.448  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.705   1.392   0.568  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.184   1.742   1.316  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.795   3.391  -0.590  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.081   3.440  -0.942  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.133   5.449   0.059  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.204   5.797   2.598  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.447   4.855   2.112  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.484   3.460   2.297  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.241   4.231  -0.115  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.065   3.064  -0.262  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.800   0.013  -2.580  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.538  -1.597  -0.508  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.044  -1.392   0.154  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.120   0.043  -0.846  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.548  -1.335  -2.862  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.905  -0.892  -2.239  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.732  -2.477  -3.003  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.936  -2.360  -1.246  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.270  -3.192  -1.870  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.697  -3.837  -2.675  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.673  -3.695  -0.909  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.633   0.889   0.879  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.404   0.159   2.846  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.749  -1.679   3.521  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.719  -0.707   2.423  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.001  -2.238   1.867  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   28                                                  
CONECT    3    4    2   33                                                  
CONECT    4    5    3   18   34                                             
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   36   37   38                                             
CONECT    8    9    6   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13   10   43                                             
CONECT   13   12   44                                                       
CONECT   14   15   12   45   46                                             
CONECT   15   16   14   47   48                                             
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19   16    4   27                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   22   19   49                                                  
CONECT   22   27   21   23   50                                             
CONECT   23   22   24   51   52                                             
CONECT   24   23   25   26   53                                             
CONECT   25   24   54   55   56                                             
CONECT   26   24   57   58   59                                             
CONECT   27   22   28   18   60                                             
CONECT   28   27    2   29   61                                             
CONECT   29   28   62   63   64                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
    0.2709   -2.7289    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.4315    1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -0.9833    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.3631    0.6569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8333    0.2506   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.8408   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.5658   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    1.7704    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    3.2100   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    4.1808    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    4.2859    1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    5.0115    1.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5432    6.1037    1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    4.2004    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    3.5088    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    2.4237    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.6574    1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    1.0390    0.3087 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7609    1.1500   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.9759   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.1385   -1.5959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -0.6624   -0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6079   -0.9220   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.8014   -1.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4691   -1.8887   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -3.2099   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1999    0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5765   -0.5808    2.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8321   -1.3470    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -2.5624    3.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -3.4485    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -3.1935    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.5732    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.9850    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -0.4167   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.1450   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    0.1427   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    1.4897   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.3921    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    1.7418    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948    3.3910   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    3.4401   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    5.4486    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    5.7971    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    4.8550    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    3.4599    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    4.2310   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    3.0638   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.0127   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -1.5971   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -1.3920    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.0432   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.3347   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -0.8916   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.4770   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -2.3601   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -3.1919   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -3.8374   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -3.6947   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    0.8890    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.1591    2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.6789    3.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.7069    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -2.2376    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 10  9  1  0
  4  5  1  0
 18 19  1  6
 18 16  1  0
 27 22  1  0
 16 15  1  0
 22 21  1  0
 15 14  1  0
 22 23  1  0
  4  3  1  0
 23 24  1  0
  3  2  2  0
 24 25  1  0
  4 18  1  0
 24 26  1  0
  5  6  2  0
  2  1  1  0
 16 17  2  0
 14 12  1  0
 12 13  1  0
 28 27  1  0
  6  7  1  0
  6  8  1  0
  4 34  1  1
 28  2  1  0
 28 29  1  0
 12 10  1  0
 19 20  2  0
 19 21  1  0
 27 18  1  0
 10 11  2  0
 28 61  1  1
 27 60  1  1
  3 33  1  0
 15 47  1  0
 15 48  1  0
 14 45  1  0
 14 46  1  0
  5 35  1  0
 12 43  1  6
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 22 50  1  1
 21 49  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 13 44  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅NO₄

Average Mass

401.5470 Da

Monoisotopic Mass

401.25661 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)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@@]([H])(N([H])C(=O)[C@@]23C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-18,20,22,27H,6-10H2,1-5H3,(H,25,29)/b14-11-/t16-,17+,18+,20+,22+,24-/m1/s1

InChI Key

GBCXTRJHTIEBIA-DNJNAQMOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mariannaea elegans	JEOL database	Lin, Z., et al, EurJ. Org. Chem. 2009, 3045

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
Cyclic carboximidic acid
Pyrroline
Cyclic ketone
Secondary alcohol
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.46	ALOGPS
logP	3.25	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	114.42 m³·mol⁻¹	ChemAxon
Polarizability	45.54 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438233

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137700389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, Z., et al. (2009). Lin, Z., et al, EurJ. Org. Chem. 2009, 3045. Eur. J. Org. Chem..

Showing NP-Card for aspochalasin M (NP0038745)

MOL for NP0038745 (aspochalasin M)

3D MOL for NP0038745 (aspochalasin M)

3D SDF for NP0038745 (aspochalasin M)

3D-SDF for NP0038745 (aspochalasin M)

PDB for NP0038745 (aspochalasin M)

3D PDB for NP0038745 (aspochalasin M)

SMILES for NP0038745 (aspochalasin M)

INCHI for NP0038745 (aspochalasin M)

Structure for NP0038745 (aspochalasin M)

3D Structure for NP0038745 (aspochalasin M)