NP-MRD: Showing NP-Card for aspochalasin N (NP0038746)

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Record Information

Version

2.0

Created at

2021-06-20 21:21:02 UTC

Updated at

2021-06-30 00:11:42 UTC

NP-MRD ID

NP0038746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aspochalasin N

Provided By

JEOL Database JEOL Logo

Description

aspochalasin N is found in Spicaria elegans. aspochalasin N was first documented in 2009 (Lin, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123213D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123213D          

 71 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]23C(=O)[C@]([H])(C([H])([H])C(=O)C([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/C27H39NO4/c1-15(2)10-23-24-19(6)17(4)12-21-11-16(3)8-7-9-22(30)14-20(13-18(5)29)25(31)27(21,24)26(32)28-23/h11-12,15,19-21,23-24H,7-10,13-14H2,1-6H3,(H,28,32)/b16-11-/t19-,20-,21+,23+,24+,27+/m1/s1

> <INCHI_KEY>
FHPZVDQGQMHWTQ-IQKVTVFASA-N

> <FORMULA>
C27H39NO4

> <MOLECULAR_WEIGHT>
441.612

> <EXACT_MASS>
441.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74660448661931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
4.116070506000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.781181604012382

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.138408916654118

> <JCHEM_PKA_STRONGEST_BASIC>
-1.839958250349056

> <JCHEM_POLAR_SURFACE_AREA>
80.31

> <JCHEM_REFRACTIVITY>
127.32299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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    4.4414    2.9581   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    3.3671    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.3850    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    0.4767    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.3884    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -0.2337    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    2.9304    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  1
 30 31  1  0
 21 22  1  0
 31  5  1  0
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  5  6  1  0
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  6  7  1  0
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 12 11  1  0
 15 51  1  6
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 19 20  1  0
  7  9  1  0
 28 29  2  0
 28 27  1  0
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  5  4  1  0
 11 10  1  0
  4  2  1  0
  9 10  1  0
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  1 35  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      -0.718  -0.578   5.808  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.728  -1.444   4.576  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.637  -2.246   4.364  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.465  -1.325   3.646  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.064  -1.613   2.192  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.134  -3.117   1.893  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.745  -3.493   0.717  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.241  -3.805  -0.362  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.248  -3.501   0.941  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.053  -3.402  -0.354  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.787  -2.145  -1.197  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.987  -0.821  -0.486  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.418  -0.512  -0.115  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.019   0.091  -0.245  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.532  -0.011  -0.534  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.265   0.552  -1.911  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.519   1.605  -2.178  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.755   2.086  -3.583  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.184   2.367  -1.064  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.272   3.544  -0.679  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.602   1.393   0.084  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.078   2.174   1.323  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.208   1.553   2.162  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.534   1.305   1.417  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.099   2.578   0.788  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.560   0.701   2.380  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.871   2.266   2.103  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.106   1.365   1.727  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.162   1.265   2.328  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.434   0.478   0.604  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.988  -0.817   1.259  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.140  -1.208   1.052  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.155  -0.822   6.418  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.623  -0.759   6.393  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.693   0.475   5.515  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.247  -2.008   3.996  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.859  -0.308   3.744  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.955  -1.260   2.022  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.158  -3.443   1.676  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.205  -3.717   2.744  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.531  -2.684   1.611  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.494  -4.439   1.452  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.120  -3.455  -0.106  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.844  -4.281  -0.978  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.467  -2.168  -2.059  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.790  -2.211  -1.642  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.531   0.491   0.308  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.782  -1.225   0.631  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.061  -0.571  -0.999  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.334   1.044   0.184  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.306  -1.074  -0.673  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.745   0.024  -2.734  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.824   2.050  -3.819  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.232   1.470  -4.321  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.406   3.116  -3.703  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.119   2.799  -1.449  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.686   3.207  -0.269  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.046   4.165  -1.553  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.743   4.208   0.052  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.413   0.779  -0.325  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.380   3.195   1.070  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.874   0.618   2.623  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.402   2.224   3.011  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.371   0.572   0.618  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.441   2.958  -0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.228   3.367   1.536  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.075   2.385   0.329  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.497   0.477   1.859  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.786   1.388   3.202  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.187  -0.234   2.810  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.707   2.930   2.850  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   36   37                                             
CONECT    5   31    6    4   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   41   42                                             
CONECT   10   11    9   43   44                                             
CONECT   11   12   10   45   46                                             
CONECT   12   14   13   11                                                  
CONECT   13   12   47   48   49                                             
CONECT   14   12   15   50                                                  
CONECT   15   16   30   51   14                                             
CONECT   16   15   17   52                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   53   54   55                                             
CONECT   19   21   17   20   56                                             
CONECT   20   19   57   58   59                                             
CONECT   21   22   19   30   60                                             
CONECT   22   21   27   23   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   26   64                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   68   69   70                                             
CONECT   27   22   28   71                                                  
CONECT   28   30   29   27                                                  
CONECT   29   28                                                            
CONECT   30   28   31   15   21                                             
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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 30 28  1  1
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 31  5  1  0
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  5  6  1  0
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  7  9  1  0
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  2  1  1  0
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  4 36  1  0
  4 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉NO₄

Average Mass

441.6120 Da

Monoisotopic Mass

441.28791 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@@]23C(=O)[C@]([H])(C([H])([H])C(=O)C([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/C27H39NO4/c1-15(2)10-23-24-19(6)17(4)12-21-11-16(3)8-7-9-22(30)14-20(13-18(5)29)25(31)27(21,24)26(32)28-23/h11-12,15,19-21,23-24H,7-10,13-14H2,1-6H3,(H,28,32)/b16-11-/t19-,20-,21+,23+,24+,27+/m1/s1

InChI Key

FHPZVDQGQMHWTQ-IQKVTVFASA-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

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	2.96	ALOGPS
logP	4.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.32 m³·mol⁻¹	ChemAxon
Polarizability	49.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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 N (NP0038746)

MOL for NP0038746 (aspochalasin N)

3D MOL for NP0038746 (aspochalasin N)

3D SDF for NP0038746 (aspochalasin N)

3D-SDF for NP0038746 (aspochalasin N)

PDB for NP0038746 (aspochalasin N)

3D PDB for NP0038746 (aspochalasin N)

SMILES for NP0038746 (aspochalasin N)

INCHI for NP0038746 (aspochalasin N)

Structure for NP0038746 (aspochalasin N)

3D Structure for NP0038746 (aspochalasin N)