NP-MRD: Showing NP-Card for Conodurine (NP0138989)

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Record Information

Version

2.0

Created at

2022-06-29 19:34:41 UTC

Updated at

2022-06-29 19:34:41 UTC

NP-MRD ID

NP0138989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conodurine

Description

Conodurine belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. Conodurine is found in Tabernaemontana africana, Tabernaemontana catharinensis, Tabernaemontana corymbosa, Tabernaemontana laeta, Tabernaemontana pachysiphon, Tabernaemontana pandacaqui and Tabernaemontana vanheurckii. It was first documented in 2003 (PMID: 12809725). Based on a literature review a small amount of articles have been published on Conodurine (PMID: 18797794) (PMID: 16734986).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221342D          

 52 60  0  0  0  0            999 V2000
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   -0.8171   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0243    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
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M  END

     RDKit          3D

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  7  5  1  0
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 47100  1  6
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  7 62  1  6
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  4 57  1  0
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  2 56  1  0
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  1 55  1  0
 52102  1  0
 52103  1  0
 52104  1  0
 35 80  1  0
 35 81  1  0
 41 91  1  6
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END


  Mrv1652306292221342D          

 52 60  0  0  0  0            999 V2000
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   -0.8171   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9878    1.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8115    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    3.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9349    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    4.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    5.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    2.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -0.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 28 36  1  0  0  0  0
 31 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5C4CC5C(C(CC6=C4NC4=CC=CC=C64)N(C)C\C5=C/C)C(=O)OC)C(C2)(C13)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+

> <INCHI_KEY>
QJHYXWBJZHUJGS-ZNLRHDTNSA-N

> <FORMULA>
C43H52N4O5

> <MOLECULAR_WEIGHT>
704.912

> <EXACT_MASS>
704.39377079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.58947678433165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 17-ethyl-5-[(15Z)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
6.20619741

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.468087061339837

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.469599185510791

> <JCHEM_PKA_STRONGEST_BASIC>
8.557814454273844

> <JCHEM_POLAR_SURFACE_AREA>
99.89

> <JCHEM_REFRACTIVITY>
203.6844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-ethyl-5-[(15Z)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.095  -0.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.525  -0.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.209   0.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.045   2.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.622   1.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.733   2.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.947   1.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.398   0.391   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.999  -1.119   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.483   0.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.142  -2.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.666  -1.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.370  -0.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.572   0.964   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.577   2.131   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.997   1.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.869   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.134  -0.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.527  -0.222   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.655   1.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.390   2.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.518   3.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.115   4.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.522   6.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.658   6.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.627   7.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.068   7.124   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.667   5.642   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.023   4.243   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.155   3.199   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.498   3.953   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.957   3.459   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.114   4.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.812   5.986   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.353   6.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.196   5.463   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.497   9.041   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.941   8.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.501   7.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.921   7.654   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.592   8.543   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.851  10.603   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.178   6.262   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.270   5.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.907   6.680   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.681   8.477   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.797   0.087   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.389  -0.328   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.335  -0.726   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.942  -2.629   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.820  -0.856   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.801   0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14   49                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   28   31                                                  
CONECT   37   26   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   24   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   25   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   20   48                                                       
CONECT   48   47                                                            
CONECT   49    7   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₄O₅

Average Mass

704.9120 Da

Monoisotopic Mass

704.39377 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5C4CC5C(C(CC6=C4NC4=CC=CC=C64)N(C)C\C5=C/C)C(=O)OC)C(C2)(C13)C(=O)OC

InChI Identifier

InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+

InChI Key

QJHYXWBJZHUJGS-ZNLRHDTNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Tabernaemontana africana	LOTUS Database	35616633
Tabernaemontana catharinensis	LOTUS Database	35616633
Tabernaemontana corymbosa	LOTUS Database	35616633
Tabernaemontana laeta Mart.	LOTUS Database	35616633
Tabernaemontana pachysiphon	LOTUS Database	35616633
Tabernaemontana pandacaqui	LOTUS Database	35616633
Tabernaemontana vanheurckii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Vobasan skeleton
Catharanthine skeleton
Pyrroloazepine
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Anisole
Alkyl aryl ether
Azepine
Aralkylamine
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Pyrrole
Methyl ester
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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

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

4585118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Conodurine

METLIN ID

Not Available

PubChem Compound

5477056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vieira IJ, Medeiros WL, Monnerat CS, Souza JJ, Mathias L, Braz-Filho R, Pinto AC, Sousa PM, Rezende CM, Epifanio Rde A: Two fast screening methods (GC-MS and TLC-ChEI assay) for rapid evaluation of potential anticholinesterasic indole alkaloids in complex mixtures. An Acad Bras Cienc. 2008 Sep;80(3):419-26. doi: 10.1590/s0001-37652008000300003. [PubMed:18797794 ]
Ingkaninan K, Changwijit K, Suwanborirux K: Vobasinyl-iboga bisindole alkaloids, potent acetylcholinesterase inhibitors from Tabernaemontana divaricata root. J Pharm Pharmacol. 2006 Jun;58(6):847-52. doi: 10.1211/jpp.58.6.0015. [PubMed:16734986 ]
Kam TS, Sim KM: Conodurine, conoduramine, and ervahanine derivatives from Tabernaemontana corymbosa. Phytochemistry. 2003 Jul;63(5):625-9. doi: 10.1016/s0031-9422(03)00087-6. [PubMed:12809725 ]

Showing NP-Card for Conodurine (NP0138989)

MOL for NP0138989 (Conodurine)

3D MOL for NP0138989 (Conodurine)

3D SDF for NP0138989 (Conodurine)

3D-SDF for NP0138989 (Conodurine)

PDB for NP0138989 (Conodurine)

3D PDB for NP0138989 (Conodurine)

SMILES for NP0138989 (Conodurine)

INCHI for NP0138989 (Conodurine)

Structure for NP0138989 (Conodurine)

3D Structure for NP0138989 (Conodurine)