NP-MRD: Showing NP-Card for batzelladine K (NP0025145)

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Record Information

Version

2.0

Created at

2021-06-19 17:20:18 UTC

Updated at

2021-06-29 23:49:53 UTC

NP-MRD ID

NP0025145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

batzelladine K

Provided By

JEOL Database JEOL Logo

Description

batzelladine K is found in Monanchora unguifera. batzelladine K was first documented in 2007 (Hua, H.-M., et al.). Based on a literature review very few articles have been published on (1S,4R,6S,10R)-6-methyl-10-pentyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-7-ene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119203D          

 45 47  0  0  0  0            999 V2000
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   -4.3944   -1.3302    2.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3576   -1.0623    1.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8391   -0.9982   -0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3276   -0.7337   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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M  END

     RDKit          3D

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   -4.3944   -1.3302    2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119203D          

 45 47  0  0  0  0            999 V2000
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   -4.3944   -1.3302    2.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=N[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])N2[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3/c1-3-4-5-6-12-10-14-8-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17)/t11-,12+,13+,14-/m0/s1

> <INCHI_KEY>
QUHWOQFRSXUNPM-DGAVXFQQSA-N

> <FORMULA>
C15H27N3

> <MOLECULAR_WEIGHT>
249.402

> <EXACT_MASS>
249.220497881

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25501346657557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,6S,10R)-6-methyl-10-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.7956115516666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.137291867909182

> <JCHEM_POLAR_SURFACE_AREA>
27.630000000000003

> <JCHEM_REFRACTIVITY>
75.0233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6S,10R)-6-methyl-10-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.9005   -1.5338    2.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.3302    2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -1.2676    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -1.0623    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -0.9982   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.7337   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0801   -0.4016   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -0.2756   -1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2032   -0.1016   -3.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -1.4553   -3.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -1.9633   -2.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4037   -3.4719   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -3.8424   -0.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -5.3498   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -3.4331    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.3087   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.8902    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -1.5105   -1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824   -2.4701    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204   -0.7114    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -1.5757    3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.1519    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.4029    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.4470    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -2.1959    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.1320    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -1.8809    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -0.1945   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -1.9348   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.1178    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.1963   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.5325   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5629   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.6648   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    0.2079   -3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -2.1128   -3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.3704   -4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.4711   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -3.7974   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -3.9753   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -3.3522    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -5.7080   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -5.6135    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -5.8887   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -2.4851    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 18 11  1  0
 11 10  1  0
 18 16  1  0
  8  9  1  0
 10  9  1  0
 12 13  1  0
 11 38  1  1
  8 33  1  1
 12 11  1  0
 13 14  1  0
 13 15  1  0
  6  5  1  0
 15 16  2  0
  5  4  1  0
 18  8  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 17  6  1  0
  2  1  1  0
 13 41  1  1
  6 30  1  1
 12 39  1  0
 12 40  1  0
 17 45  1  0
  7 31  1  0
  7 32  1  0
 10 36  1  0
 10 37  1  0
  9 34  1  0
  9 35  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
  2 22  1  0
  2 23  1  0
  1 19  1  0
  1 20  1  0
  1 21  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      -5.901  -1.534   2.731  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.394  -1.330   2.693  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.874  -1.268   1.258  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.358  -1.062   1.224  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.839  -0.998  -0.218  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.328  -0.734  -0.297  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.080  -0.402  -1.739  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.594  -0.276  -1.762  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.203  -0.102  -3.163  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.838  -1.455  -3.484  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.262  -1.963  -2.108  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.404  -3.472  -2.005  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.373  -3.842  -0.519  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.515  -5.350  -0.336  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.098  -3.433   0.096  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.617  -2.309  -0.318  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.417  -1.890   0.155  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.174  -1.510  -1.268  0.00  0.00           N+0
HETATM   19  H   UNK     0      -6.182  -2.470   2.239  0.00  0.00           H+0
HETATM   20  H   UNK     0      -6.420  -0.711   2.230  0.00  0.00           H+0
HETATM   21  H   UNK     0      -6.251  -1.576   3.767  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.907  -2.152   3.231  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.143  -0.403   3.221  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.368  -0.447   0.724  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.130  -2.196   0.733  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.103  -0.132   1.746  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.872  -1.881   1.766  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.371  -0.195  -0.743  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.084  -1.935  -0.736  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.076   0.118   0.348  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.250  -1.196  -2.422  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.389   0.533  -2.069  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.905   0.563  -1.126  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.987   0.665  -3.125  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.475   0.208  -3.919  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.085  -2.113  -3.936  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.679  -1.370  -4.179  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.189  -1.471  -1.789  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.338  -3.797  -2.476  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.581  -3.975  -2.530  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.198  -3.352   0.013  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.459  -5.708  -0.758  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.495  -5.614   0.727  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.694  -5.889  -0.823  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.026  -2.485   0.874  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    3    1   22   23                                             
CONECT    3    4    2   24   25                                             
CONECT    4    5    3   26   27                                             
CONECT    5    6    4   28   29                                             
CONECT    6    7    5   17   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   18                                             
CONECT    9    8   10   34   35                                             
CONECT   10   11    9   36   37                                             
CONECT   11   18   10   38   12                                             
CONECT   12   13   11   39   40                                             
CONECT   13   12   14   15   41                                             
CONECT   14   13   42   43   44                                             
CONECT   15   13   16                                                       
CONECT   16   18   15   17                                                  
CONECT   17   16    6   45                                                  
CONECT   18   11   16    8                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -5.9005   -1.5338    2.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.3302    2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -1.2676    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -1.0623    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -0.9982   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.7337   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0801   -0.4016   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -0.2756   -1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2032   -0.1016   -3.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -1.4553   -3.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -1.9633   -2.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4037   -3.4719   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -3.8424   -0.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -5.3498   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -3.4331    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.3087   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.8902    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -1.5105   -1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824   -2.4701    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204   -0.7114    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -1.5757    3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.1519    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.4029    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.4470    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -2.1959    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.1320    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -1.8809    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -0.1945   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -1.9348   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.1178    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.1963   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.5325   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5629   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.6648   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    0.2079   -3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -2.1128   -3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.3704   -4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.4711   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -3.7974   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -3.9753   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -3.3522    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -5.7080   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -5.6135    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -5.8887   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -2.4851    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 18 11  1  0
 11 10  1  0
 18 16  1  0
  8  9  1  0
 10  9  1  0
 12 13  1  0
 11 38  1  1
  8 33  1  1
 12 11  1  0
 13 14  1  0
 13 15  1  0
  6  5  1  0
 15 16  2  0
  5  4  1  0
 18  8  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 17  6  1  0
  2  1  1  0
 13 41  1  1
  6 30  1  1
 12 39  1  0
 12 40  1  0
 17 45  1  0
  7 31  1  0
  7 32  1  0
 10 36  1  0
 10 37  1  0
  9 34  1  0
  9 35  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
  2 22  1  0
  2 23  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₇N₃

Average Mass

249.4020 Da

Monoisotopic Mass

249.22050 Da

IUPAC Name

(1S,4R,6S,10R)-6-methyl-10-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene

Traditional Name

(1S,4R,6S,10R)-6-methyl-10-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene

CAS Registry Number

Not Available

SMILES

[H]N1C2=N[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])N2[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H27N3/c1-3-4-5-6-12-10-14-8-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17)/t11-,12+,13+,14-/m0/s1

InChI Key

QUHWOQFRSXUNPM-DGAVXFQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Monanchora unguifera	JEOL database	Hua, H.-M., et al, Tetrahedron 63, 11179 (2007)

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	3.87	ALOGPS
logP	2.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	12.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	27.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.02 m³·mol⁻¹	ChemAxon
Polarizability	31.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

Not Available

Chemspider ID

23076752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49765265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hua, H.-M., et al. (2007). Hua, H.-M., et al, Tetrahedron 63, 11179 (2007). Tetrahedron.

Showing NP-Card for batzelladine K (NP0025145)

MOL for NP0025145 (batzelladine K )

3D MOL for NP0025145 (batzelladine K )

3D SDF for NP0025145 (batzelladine K )

3D-SDF for NP0025145 (batzelladine K )

PDB for NP0025145 (batzelladine K )

3D PDB for NP0025145 (batzelladine K )

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INCHI for NP0025145 (batzelladine K )

Structure for NP0025145 (batzelladine K )

3D Structure for NP0025145 (batzelladine K )