NP-MRD: Showing NP-Card for methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0199880)

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Record Information

Version

2.0

Created at

2022-09-04 18:36:31 UTC

Updated at

2022-09-04 18:36:32 UTC

NP-MRD ID

NP0199880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

TABERNAMINE 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 (12r,15e)-12-[(1r,15s,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]-15-ethylidene-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 catharinensis, Tabernaemontana corymbosa, Tabernaemontana hystrix, Tabernaemontana laeta and Tabernaemontana pandacaqui. methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate was first documented in 2022 (PMID: 35074605). Based on a literature review very few articles have been published on TABERNAMINE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220362D          

 46 54  0  0  1  0            999 V2000
    4.8507   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -3.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -3.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064   -2.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0351    0.1670    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
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
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 19 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 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
M  END

     RDKit          2D

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 29 70  1  0
 29 71  1  0
 28 69  1  6
 35 81  1  6
 39 86  1  0
 39 87  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 25 67  1  0
 27 68  1  0
 20 65  1  0
 21 66  1  0
 18 64  1  1
 40 88  1  0
 40 89  1  0
 41 90  1  0
 42 91  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 11 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  4 51  1  0
  4 52  1  0
  2 50  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
M  END


  Mrv1652309042220362D          

 46 54  0  0  1  0            999 V2000
    4.8507   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -3.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -3.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064   -2.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -0.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5574   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -1.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.6568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1432   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3031   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8547   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.1268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836    0.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -1.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1367   -0.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 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
M  END
> <DATABASE_ID>
NP0199880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC1=C3NC2=CC(=CC=C12)[C@H]1CC2C(C(CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N4O2/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/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29?,30+,32-,35?,36?,39-/m0/s1

> <INCHI_KEY>
MTARGWPMLJBYNG-RONXUMJQSA-N

> <FORMULA>
C40H48N4O2

> <MOLECULAR_WEIGHT>
616.85

> <EXACT_MASS>
616.377726802

> <ALOGPS_LOGP>
6.28

> <ALOGPS_LOGS>
-5.84

> <ALOGPS_SOLUBILITY>
8.88e-04 g/l

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.055  -7.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.642  -7.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.666  -5.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.227  -6.184   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.173  -4.895   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.692  -5.292   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.651  -3.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.642  -1.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.608  -0.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.070  -0.387   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.668   1.099   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.957   1.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.195   3.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.631   4.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.830   3.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.593   1.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.156   0.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.928  -1.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.507  -0.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.311   0.651   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.891   1.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.666   0.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.152   0.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.413  -0.753   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.469  -1.874   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.861  -1.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.282  -1.810   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.740  -1.226   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.267  -1.609   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.204  -0.753   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.566  -2.464   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.219  -2.181   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.595  -3.852   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.052  -5.435   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.266  -0.237   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.716   1.273   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.950   2.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.490   2.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.839   0.857   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.959  -3.078   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.031  -4.316   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.307  -3.734   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.035  -2.308   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.641  -2.258   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.322  -0.946   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.948  -1.777   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18   10   19   40                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   19                                                       
CONECT   28   24   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   28   36                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   23                                                       
CONECT   39   36   30                                                       
CONECT   40   18   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41    7   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈N₄O₂

Average Mass

616.8500 Da

Monoisotopic Mass

616.37773 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC1=C3NC2=CC(=CC=C12)[C@H]1CC2C(C(CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C)C(=O)OC

InChI Identifier

InChI=1S/C40H48N4O2/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/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29?,30+,32-,35?,36?,39-/m0/s1

InChI Key

MTARGWPMLJBYNG-RONXUMJQSA-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 catharinensis	LOTUS Database	35616633
Tabernaemontana corymbosa	LOTUS Database	35616633
Tabernaemontana hystrix	LOTUS Database	35616633
Tabernaemontana laeta Mart.	LOTUS Database	35616633
Tabernaemontana pandacaqui	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
Azepine
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic nitrogen 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

C00001771

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118701524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen SQ, Jia J, Hu JY, Wu J, Sun WT, Zheng M, Wang X, Zhu KK, Jiang CS, Yang SP, Zhang J, Wang SB, Cai YS: Iboga-type alkaloids with Indolizidino[8,7-b]Indole scaffold and bisindole alkaloids from Tabernaemontana bufalina Lour. Phytochemistry. 2022 Apr;196:113089. doi: 10.1016/j.phytochem.2022.113089. Epub 2022 Jan 22. [PubMed:35074605 ]
LOTUS database [Link]

Showing NP-Card for methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0199880)

MOL for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D Structure for NP0199880 (methyl (12r,15e)-12-[(1r,15s,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]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)