NP-MRD: Showing NP-Card for 3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione (NP0005058)

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Record Information

Version

2.0

Created at

2020-12-09 02:24:48 UTC

Updated at

2021-07-15 16:50:55 UTC

NP-MRD ID

NP0005058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione

Provided By

NPAtlas

Description

3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione is found in Antrodia and Taiwanofungus camphoratus. Based on a literature review very few articles have been published on Antrodin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118163D          

 46 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118163D          

 46 47  0  0  0  0            999 V2000
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 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C(=C(C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,13H,10-11H2,1-4H3,(H,20,21,22)

> <INCHI_KEY>
AILGRWSIRAPLCJ-UHFFFAOYSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.397

> <EXACT_MASS>
313.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.054501091619265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.80746661

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121073463604052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810747429153262

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
91.49259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.1767    1.6450   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.4131   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.0563   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -0.2467   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    0.2362    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -0.7587    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.5834    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.5639    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.6869    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.3144    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.1100    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.2441    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.6291   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    0.4230   -0.9700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4477    0.9755   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.0307   -2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.0330    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    0.0067    2.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.3525    3.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.2618    3.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.4564    4.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.4559    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -1.5950    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.4007   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    1.4006   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    2.0727   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.3846   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -0.9005   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    0.7824   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991   -1.1382   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.4805    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    1.1670   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.3514    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.6191    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.4404   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.1588   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.3066   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    1.5311   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    0.1763   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    1.7458    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.9642   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.7712   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.2072   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.5952    4.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.2900    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -2.5232   -0.1388 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  6
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  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       5.177   1.645  -1.939  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.853   0.413  -1.430  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.138  -0.056  -2.050  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.292  -0.247  -0.423  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.021   0.236   0.180  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.026  -0.759   0.047  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.733  -0.583   0.523  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.319   0.564   1.156  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.020   0.687   1.611  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.919  -0.314   1.458  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.269  -0.110   2.013  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.429  -0.244   1.368  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.581  -0.629  -0.056  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.091   0.423  -0.970  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.448   0.976  -0.678  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.092  -0.031  -2.427  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.480   0.033   2.330  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.736   0.007   2.114  0.00  0.00           O+0
HETATM   19  N   UNK     0      -3.918   0.353   3.616  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.535   0.262   3.412  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.623   0.456   4.254  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.502  -1.456   0.827  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.812  -1.595   0.360  0.00  0.00           C+0
HETATM   24  H   UNK     0       5.088   2.401  -1.141  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.152   1.401  -2.284  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.765   2.073  -2.792  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.777  -0.385  -1.206  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.917  -0.901  -2.724  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.606   0.782  -2.607  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.799  -1.138  -0.068  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.237   0.481   1.233  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.689   1.167  -0.315  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.063   1.351   1.276  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.245   1.619   2.103  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.382  -1.440  -0.036  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.709  -1.159  -0.481  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.379   1.307  -0.876  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.752   1.531  -1.635  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.184   0.176  -0.511  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.450   1.746   0.115  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.534  -0.964  -2.560  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.647   0.771  -3.048  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.127  -0.207  -2.775  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.420   0.595   4.495  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.134  -2.290   0.681  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.102  -2.523  -0.139  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   27   28   29                                             
CONECT    4    2    5   30                                                  
CONECT    5    4    6   31   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   35   36                                             
CONECT   14   13   15   16   37                                             
CONECT   15   14   38   39   40                                             
CONECT   16   14   41   42   43                                             
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   44                                                  
CONECT   20   19   21   11                                                  
CONECT   21   20                                                            
CONECT   22   10   23   45                                                  
CONECT   23   22    7   46                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    5.1767    1.6450   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.4131   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -0.0563   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -0.2467   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    0.2362    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -0.7587    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.5834    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.5639    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.6869    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.3144    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.1100    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.2441    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.6291   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    0.4230   -0.9700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4477    0.9755   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.0307   -2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.0330    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    0.0067    2.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.3525    3.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.2618    3.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.4564    4.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.4559    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -1.5950    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.4007   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    1.4006   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    2.0727   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.3846   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -0.9005   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    0.7824   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991   -1.1382   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.4805    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    1.1670   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.3514    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.6191    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.4404   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.1588   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.3066   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    1.5311   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    0.1763   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    1.7458    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.9642   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.7712   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.2072   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.5952    4.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.2900    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -2.5232   -0.1388 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  6
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
M  END

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

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₃

Average Mass

313.3970 Da

Monoisotopic Mass

313.16779 Da

IUPAC Name

3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CC1=C(C(=O)NC1=O)C1=CC=C(OCC=C(C)C)C=C1

InChI Identifier

InChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,13H,10-11H2,1-4H3,(H,20,21,22)

InChI Key

AILGRWSIRAPLCJ-UHFFFAOYSA-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

This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Maleimide
Monocyclic benzene moiety
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrroline
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	3.52	ALOGPS
logP	3.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.49 m³·mol⁻¹	ChemAxon
Polarizability	36.05 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

NPA013897

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4421478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5255246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione (NP0005058)

MOL for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

3D MOL for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

3D SDF for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

3D-SDF for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

PDB for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

3D PDB for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

SMILES for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

INCHI for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

Structure for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)

3D Structure for NP0005058 (3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrole-2,5-dione)