NP-MRD: Showing NP-Card for NK-372135 B (NP0022532)

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Record Information

Version

2.0

Created at

2021-01-06 07:42:17 UTC

Updated at

2021-07-15 17:39:18 UTC

NP-MRD ID

NP0022532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NK-372135 B

Provided By

NPAtlas

Description

NK-372135 B is found in Neosartorya. Based on a literature review very few articles have been published on NK-372135 B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105363D          

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M  CHG  4   1  -1   2   1  25   1  26  -1
M  END

     RDKit          3D

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M  CHG  4   1  -1   2   1  25   1  26  -1
M  END


  Mrv1652306242105363D          

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M  CHG  4   1  -1   2   1  25   1  26  -1
M  END
> <DATABASE_ID>
NP0022532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[N+]#[C-])[C@@]([H])([N+]#[C-])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O3/c1-22-18(12-15-6-9-17(24-3)10-7-15)19(23-2)13-16-8-11-20(25-4)21(14-16)26-5/h6-11,13-14,18H,12H2,3-5H3/b19-13-/t18-/m0/s1

> <INCHI_KEY>
BUYCBUQNLIMGDZ-UYRXBGFRSA-N

> <FORMULA>
C21H20N2O3

> <MOLECULAR_WEIGHT>
348.402

> <EXACT_MASS>
348.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14156315412791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z,3S)-2,3-diisocyano-4-(4-methoxyphenyl)but-1-en-1-yl]-1,2-dimethoxybenzene

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
-0.6651105650852247

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.717498742910536

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8067776848366455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.393956255776371

> <JCHEM_POLAR_SURFACE_AREA>
36.41

> <JCHEM_REFRACTIVITY>
120.01280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z,3S)-2,3-diisocyano-4-(4-methoxyphenyl)but-1-en-1-yl]-1,2-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.9041    2.2455   -1.3449 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.6415    1.2117   -0.8567 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3209   -0.0114   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.7073    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.3067    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    0.9699    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.4234    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    0.5735    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495    1.0297    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953    2.3457    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.7069    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -1.5191    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -2.8319   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.1621    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -0.5004   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9344    0.5140    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.2474    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.7159   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.4659   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.2517    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.5226    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -0.0878   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -0.7246    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.4733    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.6438   -1.7799 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.7576   -0.7667   -2.9024 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.8987   -1.6799    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.6626    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    2.4248    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    2.5037    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296    2.5615    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    3.0300    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -2.8601   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -3.3090    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -3.4574   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -2.1607   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.4787    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    0.5887    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.5129   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.2963   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    0.8522   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505    0.8523   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7048   -0.8903   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325    0.1605   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -1.2885    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -0.8475    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  3  0
 14  5  1  0
 24 17  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  CHG  4   1  -1   2   1  25   1  26  -1
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      -0.904   2.245  -1.345  0.00  0.00           C-1
HETATM    2  N   UNK     0      -0.642   1.212  -0.857  0.00  0.00           N+1
HETATM    3  C   UNK     0      -0.321  -0.011  -0.314  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.246  -0.707   0.286  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.634  -0.307   0.448  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.904   0.970   0.881  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.212   1.423   1.042  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.259   0.574   0.762  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.550   1.030   0.924  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.795   2.346   1.370  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.981  -0.707   0.329  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.067  -1.519   0.062  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.831  -2.832  -0.383  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.684  -1.162   0.166  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.103  -0.500  -0.429  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.934   0.514   0.284  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.378   0.247   0.306  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.206   0.716  -0.692  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.569   0.466  -0.664  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.176  -0.252   0.341  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.536  -0.523   0.406  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.464  -0.088  -0.560  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.331  -0.725   1.350  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.978  -0.473   1.317  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.470  -0.644  -1.780  0.00  0.00           N+1
HETATM   26  C   UNK     0       1.758  -0.767  -2.902  0.00  0.00           C-1
HETATM   27  H   UNK     0      -0.899  -1.680   0.691  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.115   1.663   1.127  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.351   2.425   1.381  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.866   2.504   1.558  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.230   2.562   2.319  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.364   3.030   0.609  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.534  -2.860  -1.466  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.089  -3.309   0.275  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.767  -3.457  -0.322  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.463  -2.161  -0.172  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.225  -1.479   0.054  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.507   0.589   1.327  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.691   1.513  -0.170  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.762   1.296  -1.518  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.176   0.852  -1.468  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.150   0.852  -1.050  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.705  -0.890  -1.302  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.432   0.161  -0.043  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.812  -1.289   2.138  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.341  -0.848   2.107  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   30   31   32                                             
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   33   34   35                                             
CONECT   14   11    5   36                                                  
CONECT   15    3   16   25   37                                             
CONECT   16   15   17   38   39                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   42   43   44                                             
CONECT   23   20   24   45                                                  
CONECT   24   23   17   46                                                  
CONECT   25   15   26                                                       
CONECT   26   25                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
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
   -0.9041    2.2455   -1.3449 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.6415    1.2117   -0.8567 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3209   -0.0114   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.7073    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.3067    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    0.9699    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.4234    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    0.5735    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495    1.0297    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953    2.3457    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.7069    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -1.5191    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -2.8319   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.1621    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -0.5004   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9344    0.5140    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.2474    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.7159   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.4659   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.2517    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.5226    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -0.0878   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -0.7246    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.4733    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -0.6438   -1.7799 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.7576   -0.7667   -2.9024 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.8987   -1.6799    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.6626    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    2.4248    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    2.5037    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296    2.5615    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    3.0300    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -2.8601   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -3.3090    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -3.4574   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -2.1607   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.4787    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    0.5887    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.5129   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.2963   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    0.8522   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505    0.8523   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7048   -0.8903   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325    0.1605   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -1.2885    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -0.8475    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  3  0
 14  5  1  0
 24 17  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  CHG  4   1  -1   2   1  25   1  26  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀N₂O₃

Average Mass

348.4020 Da

Monoisotopic Mass

348.14739 Da

IUPAC Name

4-[(1Z,3S)-2,3-diisocyano-4-(4-methoxyphenyl)but-1-en-1-yl]-1,2-dimethoxybenzene

Traditional Name

4-[(1Z,3S)-2,3-diisocyano-4-(4-methoxyphenyl)but-1-en-1-yl]-1,2-dimethoxybenzene

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC([N+]#[C-])C(=C\C2=CC(OC)=C(OC)C=C2)\[N+]#[C-])C=C1

InChI Identifier

InChI=1S/C21H20N2O3/c1-22-18(12-15-6-9-17(24-3)10-7-15)19(23-2)13-16-8-11-20(25-4)21(14-16)26-5/h6-11,13-14,18H,12H2,3-5H3/b19-13-

InChI Key

BUYCBUQNLIMGDZ-UYRXBGFRSA-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
Neosartorya	NPAtlas	7844048

Chemical Taxonomy

Classification

Not classified

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	5.1	ALOGPS
logP	-0.67	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.41 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.01 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008267

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8241878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10066338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for NK-372135 B (NP0022532)

MOL for NP0022532 (NK-372135 B)

3D MOL for NP0022532 (NK-372135 B)

3D SDF for NP0022532 (NK-372135 B)

3D-SDF for NP0022532 (NK-372135 B)

PDB for NP0022532 (NK-372135 B)

3D PDB for NP0022532 (NK-372135 B)

SMILES for NP0022532 (NK-372135 B)

INCHI for NP0022532 (NK-372135 B)

Structure for NP0022532 (NK-372135 B)

3D Structure for NP0022532 (NK-372135 B)