NP-MRD: Showing NP-Card for pterocellin D (NP0043765)

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Record Information

Version

2.0

Created at

2021-06-21 15:16:36 UTC

Updated at

2021-06-30 00:19:39 UTC

NP-MRD ID

NP0043765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pterocellin D

Provided By

JEOL Database JEOL Logo

Description

Pterocellin D belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. pterocellin D is found in Pterocella vesiculosa. pterocellin D was first documented in 2008 (Prinsep, M. R.). Based on a literature review very few articles have been published on pterocellin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212117163D          

 46 48  0  0  0  0            999 V2000
   -0.8349    3.4683   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.7697    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    1.3975   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.6221   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.7428   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -1.4032   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.8083    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -1.4943    0.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0395   -1.3175    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -1.0790   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    0.6938    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.3479    0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -2.8717   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -3.8043   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -2.9846   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -4.1421   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -3.9577   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.7412   -1.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.6137   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.3487   -1.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5408    0.1630   -0.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6274   -0.7649    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.5710   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -1.6927   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  0  0  0  0
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 10 35  1  0  0  0  0
M  END

     RDKit          3D

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   -0.8349    3.4683   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.7697    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2830   -1.4032   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212117163D          

 46 48  0  0  0  0            999 V2000
   -0.8349    3.4683   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.7697    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC(=C2N3C([H])=C(OC([H])([H])[H])C(=O)C(=C3C(=O)C2=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-10(2)8-13-16-12(6-7-20-13)18(22)17-15(11(3)4)19(23)14(24-5)9-21(16)17/h6-7,9-11H,8H2,1-5H3

> <INCHI_KEY>
YQHVSSSUUIVBQC-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.396

> <EXACT_MASS>
326.163042576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.99965938494266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-1-(2-methylpropyl)-6-(propan-2-yl)-5H,7H-pyrido[4,3-b]indolizine-5,7-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.1461688380000004

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5024952317540388

> <JCHEM_POLAR_SURFACE_AREA>
59.5

> <JCHEM_REFRACTIVITY>
94.91039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pterocellin D

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.8349    3.4683   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.7697    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    1.3975   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.6221   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.7428   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -1.4032   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.8083    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -1.4943    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -1.3175    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -1.0790   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    0.6938    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.3479    0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -2.8717   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -3.8043   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -2.9846   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -4.1421   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -3.9577   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.7412   -1.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.6137   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.3487   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    0.1630   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -0.7649    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.5710   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -1.6927   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    3.1548    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    4.5346   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    3.3336   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.0612   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.5725    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.2869    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -1.6080    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -1.9514    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -1.1996   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -0.0399   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475   -1.7063   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -5.1171   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -4.7976   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.5315   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    0.4129   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.2200    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -0.3607    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.7562    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.8871   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    1.9621    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    2.2612   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.5761   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 24 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 11  7  1  0
 11 12  2  0
  3  4  2  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  6  7  2  0
 13 14  2  0
 15 24  1  0
 19 20  1  0
  5 24  1  0
 20 21  1  0
 11  3  1  0
 21 22  1  0
  6  5  1  0
 21 23  1  0
  7  8  1  0
 15 13  1  0
  8  9  1  0
 13  6  1  0
  8 10  1  0
  4 28  1  0
 17 37  1  0
 16 36  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.835   3.468  -0.243  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.028   2.770   0.081  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.038   1.397  -0.052  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.027   0.622  -0.484  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.100  -0.743  -0.588  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.283  -1.403  -0.239  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.402  -0.808   0.211  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.700  -1.494   0.597  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.040  -1.317   2.080  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.873  -1.079  -0.297  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.321   0.694   0.331  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.280   1.348   0.735  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.066  -2.872  -0.462  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.822  -3.804  -0.290  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.691  -2.985  -0.955  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.030  -4.142  -1.303  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.260  -3.958  -1.736  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.857  -2.741  -1.820  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.166  -1.614  -1.464  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.970  -0.349  -1.594  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.541   0.163  -0.256  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.627  -0.765   0.295  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.111   1.571  -0.441  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.141  -1.693  -1.016  0.00  0.00           C+0
HETATM   25  H   UNK     0      -0.010   3.155   0.404  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.010   4.535  -0.073  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.576   3.334  -1.298  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.088   1.061  -0.773  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.598  -2.572   0.453  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.311  -0.287   2.328  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.194  -1.608   2.713  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.891  -1.951   2.353  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.620  -1.200  -1.356  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.175  -0.040  -0.135  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.747  -1.706  -0.091  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.494  -5.117  -1.240  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.880  -4.798  -2.038  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.803  -0.532  -2.287  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.365   0.413  -2.097  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.743   0.220   0.494  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.047  -0.361   1.223  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.224  -1.756   0.525  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.447  -0.887  -0.420  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.498   1.962   0.506  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.338   2.261  -0.795  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.930   1.576  -1.169  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   11                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4   24    6                                                  
CONECT    6    7    5   13                                                  
CONECT    7   11    6    8                                                  
CONECT    8    7    9   10   29                                             
CONECT    9    8   30   31   32                                             
CONECT   10    8   33   34   35                                             
CONECT   11    7   12    3                                                  
CONECT   12   11                                                            
CONECT   13   14   15    6                                                  
CONECT   14   13                                                            
CONECT   15   16   24   13                                                  
CONECT   16   15   17   36                                                  
CONECT   17   18   16   37                                                  
CONECT   18   19   17                                                       
CONECT   19   24   18   20                                                  
CONECT   20   19   21   38   39                                             
CONECT   21   20   22   23   40                                             
CONECT   22   21   41   42   43                                             
CONECT   23   21   44   45   46                                             
CONECT   24   19   15    5                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -0.8349    3.4683   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.7697    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    1.3975   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.6221   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2830   -1.4032   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.8083    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -1.4943    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -1.3175    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -1.0790   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    0.6938    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.3479    0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -2.8717   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -3.8043   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -2.9846   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -4.1421   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -3.9577   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.7412   -1.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.6137   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.3487   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    0.1630   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -0.7649    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.5710   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -1.6927   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    3.1548    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5764    3.3336   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.0612   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.5725    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.2869    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -1.6080    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -1.9514    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -1.1996   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -0.0399   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475   -1.7063   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -5.1171   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -4.7976   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.5315   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    0.4129   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.2200    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -0.3607    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.7562    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.8871   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    1.9621    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    2.2612   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.5761   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 24 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 11  7  1  0
 11 12  2  0
  3  4  2  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  6  7  2  0
 13 14  2  0
 15 24  1  0
 19 20  1  0
  5 24  1  0
 20 21  1  0
 11  3  1  0
 21 22  1  0
  6  5  1  0
 21 23  1  0
  7  8  1  0
 15 13  1  0
  8  9  1  0
 13  6  1  0
  8 10  1  0
  4 28  1  0
 17 37  1  0
 16 36  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₂O₃

Average Mass

326.3960 Da

Monoisotopic Mass

326.16304 Da

IUPAC Name

8-methoxy-1-(2-methylpropyl)-6-(propan-2-yl)-5H,7H-pyrido[4,3-b]indolizine-5,7-dione

Traditional Name

pterocellin D

CAS Registry Number

Not Available

SMILES

[H]C1=NC(=C2N3C([H])=C(OC([H])([H])[H])C(=O)C(=C3C(=O)C2=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H22N2O3/c1-10(2)8-13-16-12(6-7-20-13)18(22)17-15(11(3)4)19(23)14(24-5)9-21(16)17/h6-7,9-11H,8H2,1-5H3

InChI Key

YQHVSSSUUIVBQC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pterocella vesiculosa	JEOL database	Prinsep, M. R., J. Nat. Prod. 71, 134 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
Aryl ketone
Alkyl aryl ether
Heteroaromatic compound
Vinylogous amide
Ketone
Cyclic ketone
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen 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	2.95	ALOGPS
logP	3.15	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.91 m³·mol⁻¹	ChemAxon
Polarizability	36 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048837

Chemspider ID

23314510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Prinsep, M. R. (2008). Prinsep, M. R., J. Nat. Prod. 71, 134 (2008). J. Nat. Prod..

Showing NP-Card for pterocellin D (NP0043765)

MOL for NP0043765 (pterocellin D)

3D MOL for NP0043765 (pterocellin D)

3D SDF for NP0043765 (pterocellin D)

3D-SDF for NP0043765 (pterocellin D)

PDB for NP0043765 (pterocellin D)

3D PDB for NP0043765 (pterocellin D)

SMILES for NP0043765 (pterocellin D)

INCHI for NP0043765 (pterocellin D)

Structure for NP0043765 (pterocellin D)

3D Structure for NP0043765 (pterocellin D)