NP-MRD: Showing NP-Card for neoselaginellic acid (NP0034518)

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Record Information

Version

2.0

Created at

2021-06-20 18:13:32 UTC

Updated at

2021-06-30 00:04:57 UTC

NP-MRD ID

NP0034518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neoselaginellic acid

Provided By

JEOL Database JEOL Logo

Description

Neoselaginellic acid belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. neoselaginellic acid is found in Selaginella moellendorfii. neoselaginellic acid was first documented in 2009 (PMID: 19422203). Based on a literature review very few articles have been published on neoselaginellic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120133D          

 47 48  0  0  0  0            999 V2000
   -1.4490    3.3339   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.4990   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    2.3366   -2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    2.9634   -1.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7811    1.9585   -0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    1.3752    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    2.2994    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.9247    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    0.6043    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7909   -0.9812   -0.3270 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1654   -2.1226    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3066   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.9958   -0.6646 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6316    0.6598    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5629    1.9026    1.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.1971    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    2.7243    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6611    1.7436   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
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  1 24  1  0  0  0  0
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  1 26  1  0  0  0  0
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M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.4490    3.3339   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120133D          

 47 48  0  0  0  0            999 V2000
   -1.4490    3.3339   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.4990   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@@]1(C(=O)N(C([H])([H])[H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1N(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O3/c1-13(16(21)22)9-10-18(11-12-20(4)17(18)23)14-7-5-6-8-15(14)19(2)3/h5-9H,10-12H2,1-4H3,(H,21,22)/b13-9+/t18-/m0/s1

> <INCHI_KEY>
HVGGIBSRIUYNNK-FUNAXGEOSA-N

> <FORMULA>
C18H24N2O3

> <MOLECULAR_WEIGHT>
316.401

> <EXACT_MASS>
316.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16122937965416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-[(3S)-3-[2-(dimethylamino)phenyl]-1-methyl-2-oxopyrrolidin-3-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.889450361559352

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.925391018805126

> <JCHEM_PKA_STRONGEST_BASIC>
4.212239201623783

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
91.67249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(3S)-3-[2-(dimethylamino)phenyl]-1-methyl-2-oxopyrrolidin-3-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.4490    3.3339   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.4990   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    2.3366   -2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    2.9634   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.9585   -0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    1.3752    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    2.2994    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.9247    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    0.6043    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -0.3278    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    0.0251    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.9812   -0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -2.1226    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3066   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.9958   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6598    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.9026    1.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.1971    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    2.7243    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    3.8535    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    1.7436   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.8735   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.1178   -4.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    2.7236   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    3.7826   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    4.1526   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    1.6876   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    3.4689   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    3.7796   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    3.3524    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.6690    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.2961    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.3578    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.8109    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -2.6794    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -1.8020    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.4093   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -1.9470   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.8410   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.1214   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    1.5390   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.3730    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.1088    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    2.1607    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1882    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.4442    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    1.5545   -5.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19  5  1  0
 10  9  1  0
  5  4  1  6
  4  3  1  0
  9  8  2  0
  3  2  2  0
  5  6  1  0
  2 21  1  0
 11 12  1  0
 21 22  2  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 19 20  2  0
  8  7  1  0
 17 18  1  0
  6 11  1  0
  2  1  1  0
 11 10  2  0
 21 23  1  0
  7 30  1  0
 10 33  1  0
  9 32  1  0
  8 31  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
  4 28  1  0
  4 29  1  0
  3 27  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 47  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      -1.449   3.334  -2.548  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.352   2.499  -3.136  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.888   2.337  -2.632  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.468   2.963  -1.388  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.781   1.958  -0.241  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.470   1.375   0.355  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.393   2.299   1.006  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.607   1.925   1.581  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.009   0.604   1.523  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.191  -0.328   0.891  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.049   0.025   0.305  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.791  -0.981  -0.327  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.165  -2.123   0.505  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.327  -1.307  -1.676  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.922   0.996  -0.665  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.632   0.660   0.632  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.563   1.903   1.348  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.411   2.197   2.476  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.551   2.724   0.870  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.308   3.853   1.274  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.661   1.744  -4.378  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.021   0.874  -4.891  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.828   2.118  -4.928  0.00  0.00           O+0
HETATM   24  H   UNK     0      -2.342   2.724  -2.376  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.186   3.783  -1.588  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.711   4.153  -3.226  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.585   1.688  -3.164  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.397   3.469  -1.689  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.835   3.780  -1.026  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.120   3.352   1.076  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.229   2.669   2.071  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.954   0.296   1.961  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.536  -1.358   0.842  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.325  -2.811   0.649  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.977  -2.679   0.024  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.527  -1.802   1.488  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.207  -0.409  -2.287  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.060  -1.947  -2.179  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.629  -1.841  -1.649  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.638   0.121  -1.246  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.638   1.539  -1.301  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.673   0.373   0.463  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.127  -0.109   1.220  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.455   2.161   2.152  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.189   3.188   2.879  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.240   1.444   3.250  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.896   1.555  -5.726  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3   21    1                                                  
CONECT    3    4    2   27                                                  
CONECT    4    5    3   28   29                                             
CONECT    5   19    4    6   15                                             
CONECT    6    7    5   11                                                  
CONECT    7    6    8   30                                                  
CONECT    8    9    7   31                                                  
CONECT    9   10    8   32                                                  
CONECT   10    9   11   33                                                  
CONECT   11   12    6   10                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   34   35   36                                             
CONECT   14   12   37   38   39                                             
CONECT   15   16    5   40   41                                             
CONECT   16   15   17   42   43                                             
CONECT   17   16   19   18                                                  
CONECT   18   17   44   45   46                                             
CONECT   19   17    5   20                                                  
CONECT   20   19                                                            
CONECT   21    2   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   47                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -1.4490    3.3339   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.4990   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    2.3366   -2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    2.9634   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.9585   -0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    1.3752    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    2.2994    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.9247    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    0.6043    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -0.3278    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    0.0251    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.9812   -0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -2.1226    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3066   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.9958   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6598    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.9026    1.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.1971    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    2.7243    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    3.8535    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    1.7436   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.8735   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.1178   -4.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    2.7236   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    3.7826   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    4.1526   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    1.6876   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    3.4689   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    3.7796   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    3.3524    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.6690    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.2961    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.3578    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.8109    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -2.6794    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -1.8020    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.4093   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -1.9470   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.8410   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.1214   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    1.5390   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.3730    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.1088    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    2.1607    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1882    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.4442    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    1.5545   -5.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19  5  1  0
 10  9  1  0
  5  4  1  6
  4  3  1  0
  9  8  2  0
  3  2  2  0
  5  6  1  0
  2 21  1  0
 11 12  1  0
 21 22  2  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 19 20  2  0
  8  7  1  0
 17 18  1  0
  6 11  1  0
  2  1  1  0
 11 10  2  0
 21 23  1  0
  7 30  1  0
 10 33  1  0
  9 32  1  0
  8 31  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
  4 28  1  0
  4 29  1  0
  3 27  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
Neoselaginellate	Generator

Chemical Formula

C₁₈H₂₄N₂O₃

Average Mass

316.4010 Da

Monoisotopic Mass

316.17869 Da

IUPAC Name

(2E)-4-[(3S)-3-[2-(dimethylamino)phenyl]-1-methyl-2-oxopyrrolidin-3-yl]-2-methylbut-2-enoic acid

Traditional Name

(2E)-4-[(3S)-3-[2-(dimethylamino)phenyl]-1-methyl-2-oxopyrrolidin-3-yl]-2-methylbut-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])C([H])([H])[C@@]1(C(=O)N(C([H])([H])[H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1N(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24N2O3/c1-13(16(21)22)9-10-18(11-12-20(4)17(18)23)14-7-5-6-8-15(14)19(2)3/h5-9H,10-12H2,1-4H3,(H,21,22)/b13-9+/t18-/m0/s1

InChI Key

HVGGIBSRIUYNNK-FUNAXGEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Selaginella moellendorffii	JEOL database	Wang, Y. -H., et al, J. Nat. Prod. 72, 1151 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Medium-chain fatty acid
Aniline or substituted anilines
Dialkylarylamine
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Unsaturated fatty acid
N-alkylpyrrolidine
Benzenoid
Fatty acyl
Fatty acid
Pyrrole
Tertiary carboxylic acid amide
Tertiary amine
Carboxamide group
Amino acid or derivatives
Amino acid
Lactam
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.64	ALOGPS
logP	1.89	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.67 m³·mol⁻¹	ChemAxon
Polarizability	34.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24627909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang YH, Long CL, Yang FM, Wang X, Sun QY, Wang HS, Shi YN, Tang GH: Pyrrolidinoindoline alkaloids from Selaginella moellendorfii. J Nat Prod. 2009 Jun;72(6):1151-4. doi: 10.1021/np9001515. [PubMed:19422203 ]
Wang, Y. -H., et al. (2009). Wang, Y. -H., et al, J. Nat. Prod. 72, 1151 (2009). J. Nat. Prod..

Showing NP-Card for neoselaginellic acid (NP0034518)

MOL for NP0034518 (neoselaginellic acid)

3D MOL for NP0034518 (neoselaginellic acid)

3D SDF for NP0034518 (neoselaginellic acid)

3D-SDF for NP0034518 (neoselaginellic acid)

PDB for NP0034518 (neoselaginellic acid)

3D PDB for NP0034518 (neoselaginellic acid)

SMILES for NP0034518 (neoselaginellic acid)

INCHI for NP0034518 (neoselaginellic acid)

Structure for NP0034518 (neoselaginellic acid)

3D Structure for NP0034518 (neoselaginellic acid)