NP-MRD: Showing NP-Card for pleconaril (NP0290352)

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Record Information

Version

2.0

Created at

2022-09-09 21:00:02 UTC

Updated at

2022-09-09 21:00:02 UTC

NP-MRD ID

NP0290352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pleconaril

Description

Pleconaril, also known as picovir, belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. pleconaril is found in Isatis tinctoria. Pleconaril is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218062D          

 27 29  0  0  0  0            999 V2000
    2.4115    4.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    4.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    6.4110    2.1803    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566    0.8342    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    0.4071   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.9487   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.0018   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -2.3836    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -1.4903    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.3808   -0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.7618   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.5825   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -3.0217    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -1.0422    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    0.3004   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.7566    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.0324    0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    0.6717    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5083    1.8995    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174    2.9793    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705    3.4111   -1.2029 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6948    2.5897    0.7066 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413    4.1252    0.7587 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    1.9675   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.0608   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.5546   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.4674   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.3168    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -0.3164    0.5449 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.1241    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    2.6029   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    2.8766    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.0512   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -1.6538   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.9068   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -2.5879    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.4156   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.8428    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.4540    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -3.2993    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -3.5320    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.4463   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666   -1.7046    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    2.0853   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    0.9824   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    1.8022   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    2.3921   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 27  2  0
 27 26  1  0
 26  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 22  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  4  3  2  0
  3  2  1  0
 24  9  1  0
 22 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
  3 31  1  0
M  END


  Mrv0541 02231218062D          

 27 29  0  0  0  0            999 V2000
    2.4115    4.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    4.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
KQOXLKOJHVFTRN-UHFFFAOYSA-N

> <FORMULA>
C18H18F3N3O3

> <MOLECULAR_WEIGHT>
381.349

> <EXACT_MASS>
381.130026072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46116680492911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.039220539666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6388411548778816

> <JCHEM_POLAR_SURFACE_AREA>
74.18

> <JCHEM_REFRACTIVITY>
104.11530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pleconaril

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       4.501   7.478   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       6.993   9.288   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       4.842   9.629   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0       7.423  -1.393   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.001  -6.918   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.193   7.137   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.525  -8.383   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       6.177   5.672   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       8.669   5.672   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.089  -3.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.755  -4.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.089  -2.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.423   0.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.756   0.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.089   0.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.423   3.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.756   2.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.089   2.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.755  -6.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.090   0.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.755   0.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.509  -6.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.423   4.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.985  -8.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -9.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.653   7.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747   8.383   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   12   13                                                       
CONECT    5    7   19                                                       
CONECT    6    9   26                                                       
CONECT    7    5   24                                                       
CONECT    8   23   26                                                       
CONECT    9    6   23                                                       
CONECT   10   11   12                                                       
CONECT   11   10   19                                                       
CONECT   12    4   10                                                       
CONECT   13    4   14   15                                                  
CONECT   14   13   17   20                                                  
CONECT   15   13   18   21                                                  
CONECT   16   17   18   23                                                  
CONECT   17   14   16                                                       
CONECT   18   15   16                                                       
CONECT   19    5   11   22                                                  
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   19   24                                                       
CONECT   23    8    9   16                                                  
CONECT   24    7   22   25                                                  
CONECT   25   24                                                            
CONECT   26    6    8   27                                                  
CONECT   27    1    2    3   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Picovir	MeSH
3-(3,5-Dimethyl-4((3-(3-methyl-5-isoxazolyl)propyl)phenyl)-5-trifluoromethyl)-1,2,4-oxadiazole	MeSH

Chemical Formula

C₁₈H₁₈F₃N₃O₃

Average Mass

381.3490 Da

Monoisotopic Mass

381.13003 Da

IUPAC Name

3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

Traditional Name

pleconaril

CAS Registry Number

Not Available

SMILES

CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

InChI Identifier

InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

InChI Key

KQOXLKOJHVFTRN-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Isatis tinctoria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Phenoxy compound
Phenol ether
Xylene
M-xylene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Isoxazole
Oxacycle
Azacycle
Ether
Alkyl fluoride
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Organopnictogen compound
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	4.7	ALOGPS
logP	5.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.12 m³·mol⁻¹	ChemAxon
Polarizability	37.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB05105

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pleconaril

METLIN ID

Not Available

PubChem Compound

1684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pleconaril (NP0290352)

MOL for NP0290352 (pleconaril)

3D MOL for NP0290352 (pleconaril)

3D SDF for NP0290352 (pleconaril)

3D-SDF for NP0290352 (pleconaril)

PDB for NP0290352 (pleconaril)

3D PDB for NP0290352 (pleconaril)

SMILES for NP0290352 (pleconaril)

INCHI for NP0290352 (pleconaril)

Structure for NP0290352 (pleconaril)

3D Structure for NP0290352 (pleconaril)