NP-MRD: Showing NP-Card for 3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione (NP0005061)

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Record Information

Version

2.0

Created at

2020-12-09 02:24:55 UTC

Updated at

2021-07-15 16:50:56 UTC

NP-MRD ID

NP0005061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione

Provided By

NPAtlas

Description

(3R,4R)-1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)pyrrolidine-2,5-dione 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. 3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione is found in Antrodia and Taiwanofungus camphoratus. Based on a literature review very few articles have been published on (3R,4R)-1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)pyrrolidine-2,5-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118163D          

 49 50  0  0  0  0            999 V2000
    7.1405   -0.8528    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -0.8456    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118163D          

 49 50  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  7  1  0  0  0  0
 18 11  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  6  0  0  0
 15 37  1  0  0  0  0
 18 38  1  6  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  6  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(C2=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C2[H])[C@]([H])(C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17+/m1/s1

> <INCHI_KEY>
ZZKUVVFNFOKVQE-SJORKVTESA-N

> <FORMULA>
C19H25NO4

> <MOLECULAR_WEIGHT>
331.412

> <EXACT_MASS>
331.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.918702194492454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.6028544913333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.16445319275276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.859894335185474

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
92.622

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.1405   -0.8528    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -0.8456    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.6740   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.9971    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.0040    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.0487    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    0.3539    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.4042    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.7063   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.9681   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.2100   -1.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5955    2.6153   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    3.1884   -3.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    3.1549   -1.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    4.4400   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    2.0781   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    2.4084    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    0.8794   -0.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2786   -0.4427   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -1.0727    0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7361   -2.4880    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.3340    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.0955   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.3927   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -1.8179    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.0523    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035   -0.7334    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.5397   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -0.5849   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    0.2267   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.1235    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -1.9937    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.8139   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.0008    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    2.5382    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.5983   -2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    5.0118   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    0.8588   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -1.1657   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.4684    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340   -1.2713    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -2.3942    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.9611    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -3.1246    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    0.4077    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.0834    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.0589    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.6917   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.2308   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  6
 15 37  1  0
 18 38  1  6
 19 39  1  0
 19 40  1  0
 20 41  1  6
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.141  -0.853   1.455  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.982  -0.846   0.523  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.192  -0.674  -0.929  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.771  -0.997   1.040  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.538  -1.004   0.184  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.731   0.049   0.612  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.492   0.354   0.044  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.727   1.404   0.498  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.514   1.706  -0.075  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.024   0.968  -1.115  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.317   1.210  -1.772  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.595   2.615  -2.102  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.249   3.188  -3.159  0.00  0.00           O+0
HETATM   14  N   UNK     0      -3.313   3.155  -1.007  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.718   4.440  -0.889  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.531   2.078  -0.037  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.669   2.408   1.159  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.515   0.879  -0.839  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.279  -0.443  -0.260  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.258  -1.073   0.643  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.736  -2.488   1.053  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.360  -0.334   1.960  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.232  -0.096  -1.564  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.990  -0.393  -1.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       7.105  -1.818   2.004  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.002  -0.052   2.223  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.104  -0.733   0.928  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.786  -1.540  -1.518  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.250  -0.585  -1.170  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.684   0.227  -1.334  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.603  -1.123   2.100  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.038  -1.994   0.213  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.869  -0.814  -0.857  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.090   2.001   1.306  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.092   2.538   0.299  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.454   0.598  -2.687  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.057   5.012  -0.441  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.388   0.859  -1.571  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.159  -1.166  -1.141  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.225  -0.468   0.175  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.234  -1.271   0.202  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.090  -2.394   1.950  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.240  -2.961   0.195  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.595  -3.125   1.340  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.155   0.408   2.007  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.660  -1.083   2.782  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.412   0.059   2.324  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.619  -0.692  -2.387  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.595  -1.231  -1.366  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    2    5   31                                                  
CONECT    5    4    6   32   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   18   36                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   37                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   11   38                                             
CONECT   19   18   20   39   40                                             
CONECT   20   19   21   22   41                                             
CONECT   21   20   42   43   44                                             
CONECT   22   20   45   46   47                                             
CONECT   23   10   24   48                                                  
CONECT   24   23    7   49                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   15                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
    7.1405   -0.8528    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -0.8456    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.6740   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.9971    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.0040    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.0487    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    0.3539    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.4042    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.7063   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.9681   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.2100   -1.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5955    2.6153   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    3.1884   -3.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    3.1549   -1.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    4.4400   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    2.0781   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    2.4084    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    0.8794   -0.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2786   -0.4427   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -1.0727    0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7361   -2.4880    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.3340    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.0955   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.3927   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -1.8179    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.0523    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035   -0.7334    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.5397   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -0.5849   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    0.2267   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.1235    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -1.9937    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.8139   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.0008    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    2.5382    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.5983   -2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    5.0118   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    0.8588   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -1.1657   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.4684    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340   -1.2713    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -2.3942    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.9611    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -3.1246    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    0.4077    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.0834    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.0589    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.6917   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.2308   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  6
 15 37  1  0
 18 38  1  6
 19 39  1  0
 19 40  1  0
 20 41  1  6
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₄

Average Mass

331.4120 Da

Monoisotopic Mass

331.17836 Da

IUPAC Name

(3R,4R)-1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)pyrrolidine-2,5-dione

Traditional Name

(3R,4R)-1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)pyrrolidine-2,5-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17+/m1/s1

InChI Key

ZZKUVVFNFOKVQE-SJORKVTESA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Antrodia	NPAtlas	14738384
Taiwanofungus camphoratus	LOTUS Database	35616633

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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Benzenoid
Pyrrole
Dicarboximide
Lactam
Hydroxamic acid
Ether
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	3.55	ALOGPS
logP	3.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.62 m³·mol⁻¹	ChemAxon
Polarizability	36.92 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

NPAtlas ID

NPA000422

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8512270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10336811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione (NP0005061)

MOL for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D MOL for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D SDF for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D-SDF for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

PDB for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D PDB for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

SMILES for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

INCHI for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

Structure for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D Structure for NP0005061 (3R*,4S*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

Showing NP-Card for 3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione (NP0005061)

MOL for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D MOL for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D SDF for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D-SDF for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

PDB for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D PDB for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

SMILES for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

INCHI for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

Structure for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)

3D Structure for NP0005061 (3R,4S-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione)