NP-MRD: Showing NP-Card for methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0316684)

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Record Information

Version

2.0

Created at

2022-09-11 16:02:20 UTC

Updated at

2022-09-11 16:02:20 UTC

NP-MRD ID

NP0316684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

CHEMBL376478 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. methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Tabernaemontana divaricata. Based on a literature review very few articles have been published on CHEMBL376478.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218022D          

 46 54  0  0  1  0            999 V2000
   -1.5980   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0276    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.9836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4695    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4395    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.6999    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
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  1  0  0  0
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  9 10  1  0  0  0  0
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 12 38  2  0  0  0  0
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  5 45  1  0  0  0  0
 46 44  1  1  0  0  0
  3 46  1  0  0  0  0
  7 46  1  0  0  0  0
M  END

     RDKit          3D

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 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  6
 23 77  1  0
 23 78  1  0
 26 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 15 64  1  6
 33 84  1  6
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
  9 59  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 45 95  1  0
  5 55  1  1
  4 53  1  0
  4 54  1  0
  3 52  1  1
  2 50  1  0
  2 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 46 96  1  6
  7 58  1  1
  6 56  1  0
  6 57  1  0
 11 60  1  0
M  END


  Mrv1652309112218022D          

 46 54  0  0  1  0            999 V2000
   -1.5980   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0276    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.9836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4695    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4395    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    1.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8935    1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    2.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1375    2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    1.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9041    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -0.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    2.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    3.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1964    4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 12 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 46 44  1  1  0  0  0
  3 46  1  0  0  0  0
  7 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C[C@H]1C2C(=O)OC)C1=CC=C2C(NC3=C2CCN2C[C@@H]4C[C@H](CC)[C@H]2[C@H]3C4)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,29-,30+,32+,35-,36?,39+/m1/s1

> <INCHI_KEY>
VFOGOXRSGPCZGG-QPFJEDRLSA-N

> <FORMULA>
C40H50N4O2

> <MOLECULAR_WEIGHT>
618.866

> <EXACT_MASS>
618.393376866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.5459798894366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12S,14R,15S)-15-ethyl-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_LOGP>
6.861556189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.88023560391202

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.633084094337278

> <JCHEM_PKA_STRONGEST_BASIC>
9.185378161218175

> <JCHEM_POLAR_SURFACE_AREA>
64.36

> <JCHEM_REFRACTIVITY>
185.61899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12S,14R,15S)-15-ethyl-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.983  -0.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.481  -0.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.210   0.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.052   2.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.627   1.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.743   2.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.950   1.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.554   0.981   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.565   2.143   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.982   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.378   2.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.639   1.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.035   1.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.001   3.554   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.026   4.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.323   4.255   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.057   2.839   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.632   2.803   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.119   1.809   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.763   2.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.700   3.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.754   2.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.765   1.042   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.231   0.906   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.886  -0.594   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      13.207  -1.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.502  -2.898   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.958  -3.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.120  -2.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.825  -0.875   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.368  -0.375   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.144   5.480   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.689   5.902   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.142   6.699   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.608   6.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.567   7.573   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.896   9.123   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.504  -0.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.108  -0.878   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.847   0.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.346  -0.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.655  -1.786   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.129  -2.236   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.991  -1.122   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.481   0.336   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.397   0.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   46                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   13   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   26                                                  
CONECT   32   21   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   15   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   12   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   10   41                                                  
CONECT   41   40    8   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44    5                                                       
CONECT   46   44    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀N₄O₂

Average Mass

618.8660 Da

Monoisotopic Mass

618.39338 Da

IUPAC Name

methyl (1R,12S,14R,15S)-15-ethyl-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C[C@H]1C2C(=O)OC)C1=CC=C2C(NC3=C2CCN2C[C@@H]4C[C@H](CC)[C@H]2[C@H]3C4)=C1

InChI Identifier

InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,29-,30+,32+,35-,36?,39+/m1/s1

InChI Key

VFOGOXRSGPCZGG-QPFJEDRLSA-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
Ervatamia coronaria	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
3-alkylindole
Pyrroloazepine
Indole
Indole or derivatives
Piperidinecarboxylic acid
Azepine
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic nitrogen compound
Organonitrogen 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	6.86	ChemAxon
pKa (Strongest Acidic)	15.63	ChemAxon
pKa (Strongest Basic)	9.19	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.62 m³·mol⁻¹	ChemAxon
Polarizability	74.55 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

23278373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44418787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0316684)

MOL for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D Structure for NP0316684 (methyl (1r,12s,14r,15s)-15-ethyl-12-[(1r,15r,17s,18s)-17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)