NP-MRD: Showing NP-Card for prunifoline D (NP0025284)

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Record Information

Version

2.0

Created at

2021-06-19 17:26:52 UTC

Updated at

2021-06-29 23:50:08 UTC

NP-MRD ID

NP0025284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prunifoline D

Provided By

JEOL Database JEOL Logo

Description

prunifoline D is found in Kopsia arborea. prunifoline D was first documented in 2008 (Lim, K.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119263D          

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   -3.9928    1.0894    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.7427   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 20 12  1  0  0  0  0
 14 19  1  0  0  0  0
 23 22  1  0  0  0  0
 19  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 20 21  1  1  0  0  0
 20  5  1  0  0  0  0
 24 25  1  0  0  0  0
  8 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 25 26  2  0  0  0  0
 12 10  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
  8  7  1  0  0  0  0
  5  3  1  1  0  0  0
 21 22  2  0  0  0  0
  3  2  1  0  0  0  0
 20 19  1  0  0  0  0
  3  4  2  0  0  0  0
 21 26  1  0  0  0  0
  2  1  1  0  0  0  0
 19 46  1  6  0  0  0
 23 24  2  0  0  0  0
 17 18  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 22 47  1  0  0  0  0
 27 51  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 12 37  1  1  0  0  0
 17 44  1  6  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])N2C([H])([H])[C@]3([H])C(=O)C([H])([H])[C@]11C([H])([H])C([H])([H])[C@@]4(N([H])C5=C([H])C([H])=C([H])C([H])=C5[C@@]34[C@@]21[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16+,17+,19-,20-,21+/m1/s1

> <INCHI_KEY>
XKJBZHFBVFIQRP-HTQHRXNMSA-N

> <FORMULA>
C21H24N2O4

> <MOLECULAR_WEIGHT>
368.433

> <EXACT_MASS>
368.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.268992629562355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,4S,12R,13R,18S,21R)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1^{1,12}.0^{4,12}.0^{6,11}.0^{15,21}]henicosa-6,8,10-triene-4-carboxylate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.4716079013333325

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.55180552819181

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.505015116846277

> <JCHEM_PKA_STRONGEST_BASIC>
8.278999468967568

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
99.04760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4S,12R,13R,18S,21R)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1^{1,12}.0^{4,12}.0^{6,11}.0^{15,21}]henicosa-6,8,10-triene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
   -2.3930   -4.2720    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -3.0762   -0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -2.4032    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.7801    1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.0982   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1116   -1.5056   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.4551   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.1036   -1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8780   -1.0846   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -1.6799    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -2.8557    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -0.7400    1.5032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4197    0.4384    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.4763    0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    2.3840    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    1.8371   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.1229   -1.8581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3014    2.0937   -2.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.8513   -0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3396   -0.1524    0.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7925    0.5770    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.2981    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    1.9433    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    1.8731    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.1405    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    0.4736    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.3026   -0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -4.9815    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -4.0431    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -4.7277   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.4401   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -1.7474   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9009   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    0.3540   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.7915   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.8804   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -1.2467    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    0.7995    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.1663    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.7212    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    3.2882    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.6735   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.1597   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.6089   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    2.6967   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    1.6218   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    1.3948    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    2.5216    3.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    2.3963    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    1.0894    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.7427   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 20 12  1  0
 14 19  1  0
 23 22  1  0
 19  8  1  0
 26 27  1  0
 27  5  1  0
 20 21  1  1
 20  5  1  0
 24 25  1  0
  8 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 25 26  2  0
 12 10  1  0
  5  6  1  0
  8  9  1  1
 10  9  1  0
  6  7  1  0
 10 11  2  0
  8  7  1  0
  5  3  1  1
 21 22  2  0
  3  2  1  0
 20 19  1  0
  3  4  2  0
 21 26  1  0
  2  1  1  0
 19 46  1  6
 23 24  2  0
 17 18  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 22 47  1  0
 27 51  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 13 38  1  0
 13 39  1  0
 12 37  1  1
 17 44  1  6
 16 42  1  0
 16 43  1  0
 15 40  1  0
 15 41  1  0
  9 35  1  0
  9 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 18 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.393  -4.272   0.293  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.903  -3.076  -0.314  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.984  -2.403   0.451  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.605  -2.780   1.551  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.527  -1.098  -0.284  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.112  -1.506  -1.630  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.038  -0.455  -2.247  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.048   0.104  -1.219  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.878  -1.085  -0.634  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.273  -1.680   0.625  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.471  -2.856   0.921  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.472  -0.740   1.503  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.420   0.438   1.824  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.025   1.476   0.877  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.035   2.384   0.364  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.876   1.837  -0.793  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.027   1.123  -1.858  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.301   2.094  -2.611  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.191   0.851  -0.160  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.340  -0.152   0.646  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.793   0.577   1.358  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.809   1.298   2.543  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.991   1.943   2.917  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.132   1.873   2.107  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.112   1.141   0.919  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.951   0.474   0.578  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.756  -0.303  -0.570  0.00  0.00           N+0
HETATM   28  H   UNK     0      -1.576  -4.981   0.457  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.905  -4.043   1.232  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.114  -4.728  -0.392  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.673  -2.440  -1.504  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.669  -1.747  -2.364  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.569  -0.901  -3.098  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.423   0.354  -2.661  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.896  -0.792  -0.366  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.988  -1.880  -1.381  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.143  -1.247   2.414  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.255   0.800   2.844  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.479   0.166   1.747  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.693   2.721   1.174  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.522   3.288   0.012  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.417   2.674  -1.252  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.637   1.160  -0.394  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.688   0.609  -2.566  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.943   2.697  -3.025  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.568   1.622  -0.635  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.072   1.395   3.166  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.019   2.522   3.838  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.037   2.396   2.404  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.993   1.089   0.289  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.554  -0.743  -1.014  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   27   20    6    3                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8   19   17    9    7                                             
CONECT    9    8   10   35   36                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   20   10   37                                             
CONECT   13   14   12   38   39                                             
CONECT   14   13   19   15                                                  
CONECT   15   16   14   40   41                                             
CONECT   16   17   15   42   43                                             
CONECT   17    8   16   18   44                                             
CONECT   18   17   45                                                       
CONECT   19   14    8   20   46                                             
CONECT   20   12   21    5   19                                             
CONECT   21   20   22   26                                                  
CONECT   22   23   21   47                                                  
CONECT   23   22   24   48                                                  
CONECT   24   25   23   49                                                  
CONECT   25   24   26   50                                                  
CONECT   26   27   25   21                                                  
CONECT   27   26    5   51                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

RDKit          3D

51 56  0  0  0  0  0  0  0  0999 V2000
   -2.3930   -4.2720    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -3.0762   -0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -2.4032    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.7801    1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.0982   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1116   -1.5056   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.4551   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.1036   -1.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8780   -1.0846   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -1.6799    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -2.8557    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -0.7400    1.5032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4197    0.4384    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.4763    0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    2.3840    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    1.8371   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.1229   -1.8581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3014    2.0937   -2.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.8513   -0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3396   -0.1524    0.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7925    0.5770    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.2981    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    1.9433    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    1.8731    2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.1405    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    0.4736    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.3026   -0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -4.9815    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -4.0431    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -4.7277   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.4401   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -1.7474   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9009   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    0.3540   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.7915   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.8804   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -1.2467    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    0.7995    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.1663    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.7212    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    3.2882    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.6735   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.1597   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.6089   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    2.6967   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    1.6218   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    1.3948    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    2.5216    3.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    2.3963    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    1.0894    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.7427   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 20 12  1  0
 14 19  1  0
 23 22  1  0
 19  8  1  0
 26 27  1  0
 27  5  1  0
 20 21  1  1
 20  5  1  0
 24 25  1  0
  8 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 25 26  2  0
 12 10  1  0
  5  6  1  0
  8  9  1  1
 10  9  1  0
  6  7  1  0
 10 11  2  0
  8  7  1  0
  5  3  1  1
 21 22  2  0
  3  2  1  0
 20 19  1  0
  3  4  2  0
 21 26  1  0
  2  1  1  0
 19 46  1  6
 23 24  2  0
 17 18  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 22 47  1  0
 27 51  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 13 38  1  0
 13 39  1  0
 12 37  1  1
 17 44  1  6
 16 42  1  0
 16 43  1  0
 15 40  1  0
 15 41  1  0
  9 35  1  0
  9 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 18 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₄

Average Mass

368.4330 Da

Monoisotopic Mass

368.17361 Da

IUPAC Name

methyl (1S,4S,12R,13R,18S,21R)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1^{1,12}.0^{4,12}.0^{6,11}.0^{15,21}]henicosa-6,8,10-triene-4-carboxylate

Traditional Name

methyl (1S,4S,12R,13R,18S,21R)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1^{1,12}.0^{4,12}.0^{6,11}.0^{15,21}]henicosa-6,8,10-triene-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])N2C([H])([H])[C@]3([H])C(=O)C([H])([H])[C@]11C([H])([H])C([H])([H])[C@@]4(N([H])C5=C([H])C([H])=C([H])C([H])=C5[C@@]34[C@@]21[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16+,17+,19-,20-,21+/m1/s1

InChI Key

XKJBZHFBVFIQRP-HTQHRXNMSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kopsia arborea	JEOL database	Lim, K.-H., et al, Phytochem. 69, 558 (2008)

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	1.36	ALOGPS
logP	0.47	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.05 m³·mol⁻¹	ChemAxon
Polarizability	38.27 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Lim, K.-H., et al. (2008). Lim, K.-H., et al, Phytochem. 69, 558 (2008). Phytochem..

Showing NP-Card for prunifoline D (NP0025284)

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3D Structure for NP0025284 (prunifoline D)