NP-MRD: Showing NP-Card for Porritoxin sulfonic acid (NP0004693)

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Record Information

Version

2.0

Created at

2020-12-09 02:07:15 UTC

Updated at

2021-07-15 16:49:53 UTC

NP-MRD ID

NP0004693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Porritoxin sulfonic acid

Provided By

NPAtlas

Description

Porritoxin sulfonic acid is found in Alternaria porri. Porritoxin sulfonic acid was first documented in 2003 (PMID: 12913305). Based on a literature review very few articles have been published on 2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}ethane-1-sulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 48 49  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118083D          

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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)C([H])([H])C([H])([H])N1C(=O)C2=C(C(OC([H])([H])[H])=C(C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C2[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO6S/c1-11(2)5-7-24-15-9-13-14(16(23-4)12(15)3)10-18(17(13)19)6-8-25(20,21)22/h5,9H,6-8,10H2,1-4H3,(H,20,21,22)

> <INCHI_KEY>
MESAXYIANMGTSI-UHFFFAOYSA-N

> <FORMULA>
C17H23NO6S

> <MOLECULAR_WEIGHT>
369.43

> <EXACT_MASS>
369.124608639

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.427696857107705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.24929263003379326

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.258596807256197

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1318526819195558

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7902996421690878

> <JCHEM_POLAR_SURFACE_AREA>
93.14000000000001

> <JCHEM_REFRACTIVITY>
95.25649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-3H-isoindol-2-yl}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.9169   -4.2044   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -3.5709    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -2.4150    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -2.4816   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -3.8103   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -1.3629   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.5173   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246   -0.6847   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    0.1670   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.4840   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    2.2816   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512    2.2047    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -0.1505   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0050    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.1419    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.7679    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.6609    0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    1.4580    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.7119   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    2.6845    0.2773 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.5880    2.9278   -0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184    1.9057    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    4.1011    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    1.1428    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.3583    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.2582   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -5.2676   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -3.7371   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -4.5642   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -4.1970    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.7096   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -1.2122   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.0415   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -0.3711    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    3.2923   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    2.4123   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.8487   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    3.2243    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    2.3238    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    1.6870    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7751   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -1.0754   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -1.2206    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.8807    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3844    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.2849   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    0.7627   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    4.8022    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  1
 17 24  1  0
 24 25  2  0
 15  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 23 48  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       1.917  -4.204  -0.689  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.155  -3.571   0.289  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.411  -2.415   0.084  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.883  -2.482  -0.317  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.515  -3.810  -0.542  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.705  -1.363  -0.546  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.995  -1.517  -0.948  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.025  -0.685  -1.247  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.385   0.167  -0.085  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.363   1.484  -0.058  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.967   2.282  -1.222  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.751   2.205   1.188  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.092  -0.151  -0.330  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.232  -0.005   0.083  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.969  -1.142   0.285  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.330  -0.768   0.714  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.355   0.661   0.753  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.535   1.458   1.135  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.299   1.712  -0.164  0.00  0.00           C+0
HETATM   20  S   UNK     0       5.744   2.684   0.277  0.00  0.00           S+0
HETATM   21  O   UNK     0       6.588   2.928  -0.937  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.518   1.906   1.310  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.182   4.101   0.965  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.082   1.143   0.371  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.752   2.358   0.296  0.00  0.00           O+0
HETATM   26  H   UNK     0       2.978  -4.258  -0.306  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.543  -5.268  -0.761  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.867  -3.737  -1.687  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.755  -4.564  -0.837  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.029  -4.197   0.347  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.193  -3.710  -1.431  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.970  -1.212  -1.540  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.786  -0.042  -2.134  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.698  -0.371   0.837  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.606   3.292  -0.884  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.884   2.412  -1.858  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.190   1.849  -1.868  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.157   3.224   0.934  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.910   2.324   1.878  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.594   1.687   1.701  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.625   0.775  -0.474  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.103  -1.075  -0.035  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.540  -1.221   1.709  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.205   0.881   1.804  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.261   2.384   1.635  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.690   2.285  -0.883  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.699   0.763  -0.573  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.121   4.802   0.264  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   29   30   31                                             
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   35   36   37                                             
CONECT   12   10   38   39   40                                             
CONECT   13    6   14   41                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15   17   42   43                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   48                                                       
CONECT   24   17   25   14                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   23                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
    1.9169   -4.2044   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -3.5709    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -2.4150    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -2.4816   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -3.8103   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -1.3629   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.5173   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246   -0.6847   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    0.1670   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.4840   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    2.2816   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512    2.2047    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -0.1505   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0050    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.1419    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.7679    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.6609    0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    1.4580    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.7119   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    2.6845    0.2773 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.5880    2.9278   -0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184    1.9057    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    4.1011    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    1.1428    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.3583    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.2582   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -5.2676   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -3.7371   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -4.5642   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -4.1970    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.7096   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -1.2122   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.0415   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -0.3711    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    3.2923   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    2.4123   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.8487   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    3.2243    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    2.3238    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    1.6870    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7751   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -1.0754   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -1.2206    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.8807    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3844    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.2849   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    0.7627   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    4.8022    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  1
 17 24  1  0
 24 25  2  0
 15  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 23 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}ethane-1-sulfonate	Generator
2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}ethane-1-sulphonate	Generator
2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}ethane-1-sulphonic acid	Generator
2-[1-oxo-4-Methoxy-5-methyl-6-(prenyloxy)isoindoline-2-yl]ethanesulfonate	Generator
2-[1-oxo-4-Methoxy-5-methyl-6-(prenyloxy)isoindoline-2-yl]ethanesulphonate	Generator
2-[1-oxo-4-Methoxy-5-methyl-6-(prenyloxy)isoindoline-2-yl]ethanesulphonic acid	Generator
Porritoxin sulfonate	Generator
Porritoxin sulphonate	Generator
Porritoxin sulphonic acid	Generator
2-(2''-Sulfoethyl)-4-methoxy-5-methyl-6-(3'-methyl-2'-butenyloxy)-2,3-dihydro-1H-isoindol-1-one	MeSH

Chemical Formula

C₁₇H₂₃NO₆S

Average Mass

369.4300 Da

Monoisotopic Mass

369.12461 Da

IUPAC Name

2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}ethane-1-sulfonic acid

Traditional Name

2-{4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-oxo-3H-isoindol-2-yl}ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2CN(CCS(O)(=O)=O)C(=O)C2=CC(OCC=C(C)C)=C1C

InChI Identifier

InChI=1S/C17H23NO6S/c1-11(2)5-7-24-15-9-13-14(16(23-4)12(15)3)10-18(17(13)19)6-8-25(20,21)22/h5,9H,6-8,10H2,1-4H3,(H,20,21,22)

InChI Key

MESAXYIANMGTSI-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria porri	NPAtlas	12913305

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Isoindole
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Alkanesulfonic acid
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.48	ALOGPS
logP	0.25	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.26 m³·mol⁻¹	ChemAxon
Polarizability	38.43 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

NPA016329

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101260436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Horiuchi M, Ohnishi K, Iwase N, Nakajima Y, Tounai K, Yamashita M, Yamada Y: A novel isoindoline, porritoxin sulfonic acid, from Alternaria porri and the structure-phytotoxicity correlation of its related compounds. Biosci Biotechnol Biochem. 2003 Jul;67(7):1580-3. doi: 10.1271/bbb.67.1580. [PubMed:12913305 ]

Showing NP-Card for Porritoxin sulfonic acid (NP0004693)

MOL for NP0004693 (Porritoxin sulfonic acid)

3D MOL for NP0004693 (Porritoxin sulfonic acid)

3D SDF for NP0004693 (Porritoxin sulfonic acid)

3D-SDF for NP0004693 (Porritoxin sulfonic acid)

PDB for NP0004693 (Porritoxin sulfonic acid)

3D PDB for NP0004693 (Porritoxin sulfonic acid)

SMILES for NP0004693 (Porritoxin sulfonic acid)

INCHI for NP0004693 (Porritoxin sulfonic acid)

Structure for NP0004693 (Porritoxin sulfonic acid)

3D Structure for NP0004693 (Porritoxin sulfonic acid)