NP-MRD: Showing NP-Card for Pseudellone C (NP0014786)

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Record Information

Version

1.0

Created at

2021-01-05 23:51:33 UTC

Updated at

2021-07-15 17:18:13 UTC

NP-MRD ID

NP0014786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudellone C

Provided By

NPAtlas

Description

Pseudellone C is found in Pseudallescheria and Pseudallescheria ellipsoidea. It was first documented in 2015 (PMID: 26452138). Based on a literature review very few articles have been published on Pseudellone C (PMID: 30487473).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120063D          

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M  END
> <DATABASE_ID>
NP0014786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C(=O)C(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C(=O)C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1

> <INCHI_KEY>
YYJAIURBLXTPFP-MHZLTWQESA-N

> <FORMULA>
C31H27N5O3

> <MOLECULAR_WEIGHT>
517.589

> <EXACT_MASS>
517.211389749

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.167315017138584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[2,2-bis(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.20009193

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.803018345755344

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.959544803173255

> <JCHEM_PKA_STRONGEST_BASIC>
-4.129913495850755

> <JCHEM_POLAR_SURFACE_AREA>
122.63999999999999

> <JCHEM_REFRACTIVITY>
148.9947

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2,2-bis(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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       2.950  -3.292  -3.368  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.956  -2.142  -2.493  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.765  -1.634  -1.962  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.680  -2.189  -2.252  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.764  -0.461  -1.068  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.348  -0.213  -0.716  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.275   1.005  -1.017  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.485   1.871  -1.625  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.664   1.416  -0.731  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.708   2.896  -1.225  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.929   1.455   0.745  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.049   1.007   1.702  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.564   1.226   2.917  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.771   1.812   2.822  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.694   2.230   3.760  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.880   2.805   3.360  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.107   2.945   2.009  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.183   2.527   1.059  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.997   1.954   1.443  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.693   0.707  -1.496  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.367   1.193  -2.629  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.180   0.253  -3.128  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.091  -0.853  -2.384  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.741  -2.092  -2.477  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.450  -3.053  -1.528  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.555  -2.826  -0.511  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.943  -1.578  -0.473  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.191  -0.595  -1.384  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.533  -0.690   0.192  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.972  -1.231   1.170  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.924  -0.295   0.316  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.739   0.393  -0.577  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.942   0.548  -0.020  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.968  -0.007   1.208  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.962  -0.094   2.138  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.757  -0.717   3.346  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.518  -1.252   3.590  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.519  -1.162   2.648  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.730  -0.530   1.426  0.00  0.00           C+0
HETATM   40  H   UNK     0       3.817  -3.975  -3.144  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.053  -3.914  -3.107  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.889  -3.044  -4.433  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.862  -1.702  -2.269  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.126   0.424  -1.582  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.125  -0.981  -0.255  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.718   3.232  -1.450  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.188   3.478  -0.438  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.096   2.981  -2.148  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.091   0.554   1.521  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.096   0.979   3.816  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.527   2.126   4.822  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.617   3.141   4.093  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.040   3.396   1.702  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.359   2.621   0.009  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.228   2.192  -3.031  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.782   0.367  -3.958  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.435  -2.276  -3.260  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.959  -4.014  -1.608  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.316  -3.570   0.242  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.252  -1.362   0.335  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.412   0.728  -1.547  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.753   1.040  -0.486  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.938   0.341   1.916  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.571  -0.774   4.077  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.374  -1.738   4.542  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.554  -1.585   2.853  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29   44                                             
CONECT    6    5    7   45                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   20                                             
CONECT   10    9   46   47   48                                             
CONECT   11    9   12   19                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   54                                                  
CONECT   19   18   11   14                                                  
CONECT   20    9   21   28                                                  
CONECT   21   20   22   55                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   20   23                                                  
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33   61                                                  
CONECT   33   32   34   62                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   63                                                  
CONECT   36   35   37   64                                                  
CONECT   37   36   38   65                                                  
CONECT   38   37   39   66                                                  
CONECT   39   38   31   34                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    2.9500   -3.2919   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -2.1418   -2.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.6342   -1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.1887   -2.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.4612   -1.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3484   -0.2130   -0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    1.0054   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.8709   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    1.4160   -0.7307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7079    2.8959   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.4553    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.0066    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.2263    2.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    1.8119    2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    2.2304    3.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    2.8053    3.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074    2.9452    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.5270    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    1.9535    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.7071   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    1.1927   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.2533   -3.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -0.8526   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -2.0923   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -3.0533   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -2.8259   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -1.5780   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.5950   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6898    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -1.2310    1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -0.2951    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.3934   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424    0.5481   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677   -0.0070    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -0.0937    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -0.7172    3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -1.2523    3.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -1.1619    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -0.5300    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -3.9748   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -3.9145   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -3.0444   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -1.7025   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.4240   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -0.9814   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    3.2317   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    3.4775   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.9809   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.5539    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.9792    3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    2.1256    4.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    3.1412    4.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    3.3960    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    2.6207    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.1915   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.3667   -3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348   -2.2757   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -4.0143   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -3.5695    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -1.3623    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.7275   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    1.0398   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    0.3414    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -0.7736    4.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.7379    4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.5853    2.8531 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 19 11  1  0
 28 20  1  0
 39 31  1  0
 19 14  1  0
 28 23  1  0
 39 34  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  5 44  1  6
  6 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 32 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidate	Generator

Chemical Formula

C₃₁H₂₇N₅O₃

Average Mass

517.5890 Da

Monoisotopic Mass

517.21139 Da

IUPAC Name

(2S)-2-[2,2-bis(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide

Traditional Name

(2S)-2-[2,2-bis(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide

CAS Registry Number

Not Available

SMILES

CNC(=O)[C@@H](NC(=O)C(C)(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12)C(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1

InChI Key

YYJAIURBLXTPFP-MHZLTWQESA-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
Pseudallescheria	NPAtlas	26452138
Pseudallescheria ellipsoidea	LOTUS Database	35616633

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	4.49	ALOGPS
logP	4.2	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.99 m³·mol⁻¹	ChemAxon
Polarizability	56.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020245

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

40256696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122367407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu W, Li HJ, Xu MY, Ju YC, Wang LY, Xu J, Yang DP, Lan WJ: Pseudellones A-C, Three Alkaloids from the Marine-Derived Fungus Pseudallescheria ellipsoidea F42-3. Org Lett. 2015 Nov 6;17(21):5156-9. doi: 10.1021/acs.orglett.5b02311. Epub 2015 Oct 9. [PubMed:26452138 ]
Wang D, Neupane P, Ragnarsson L, Capon RJ, Lewis RJ: Synthesis of Pseudellone Analogs and Characterization as Novel T-type Calcium Channel Blockers. Mar Drugs. 2018 Nov 28;16(12). pii: md16120475. doi: 10.3390/md16120475. [PubMed:30487473 ]

Showing NP-Card for Pseudellone C (NP0014786)

MOL for NP0014786 (Pseudellone C)

3D MOL for NP0014786 (Pseudellone C)

3D SDF for NP0014786 (Pseudellone C)

3D-SDF for NP0014786 (Pseudellone C)

PDB for NP0014786 (Pseudellone C)

3D PDB for NP0014786 (Pseudellone C)

SMILES for NP0014786 (Pseudellone C)

INCHI for NP0014786 (Pseudellone C)

Structure for NP0014786 (Pseudellone C)

3D Structure for NP0014786 (Pseudellone C)