NP-MRD: Showing NP-Card for methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 (NP0166860)

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Record Information

Version

2.0

Created at

2022-09-03 02:18:26 UTC

Updated at

2022-09-03 02:18:26 UTC

NP-MRD ID

NP0166860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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

Methyl (1S,12R,14S,18S)-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-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 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 (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 corymbosa. Based on a literature review very few articles have been published on methyl (1S,12R,14S,18S)-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-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

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032204182D          

 48 56  0  0  1  0            999 V2000
    8.2275   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010    0.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8832    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4915   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9153   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6468   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7544   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -0.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8445   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.8104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0351   -0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  7  5  1  6  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  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 32  1  1  0  0  0
 39 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  1  0  0  0
 34 41  1  1  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43  3  1  1  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          2D

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 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  1  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 44  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  3
  2  1  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 27 26  1  0
 26 25  2  0
 39 36  1  0
 25 24  1  0
 33 34  1  0
 25 21  1  0
 23 40  1  0
 10 18  1  0
 17 12  1  0
  3 43  1  0
 17  9  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 37 83  1  0
 37 84  1  0
 36 82  1  1
 35 80  1  0
 35 81  1  0
 34 79  1  6
 41 90  1  0
 41 91  1  0
 40 89  1  6
 39 88  1  6
 33 77  1  0
 33 78  1  0
 31 75  1  0
 31 76  1  0
 30 73  1  0
 30 74  1  0
 22 68  1  0
 20 67  1  0
 18 66  1  1
 42 92  1  0
 42 93  1  0
 43 94  1  6
 44 95  1  6
  7 58  1  1
  8 59  1  0
  8 60  1  0
 11 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
  6 55  1  0
  6 56  1  0
  6 57  1  0
  4 53  1  0
  4 54  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 26 69  1  0
M  END


  Mrv1652309032204182D          

 48 56  0  0  1  0            999 V2000
    8.2275   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010    0.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8832    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4915   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    0.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1148   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7544   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -0.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9237    0.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2677    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.8104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0351   -0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  7  5  1  6  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  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 32  1  1  0  0  0
 39 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  1  0  0  0
 34 41  1  1  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43  3  1  1  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC1=C3NC2=CC([C@H]3C[C@H]4[C@@H]([C@H](CC5=C3NC3=CC=CC=C53)N(C)CC4=CC)C(=O)OC)=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/t22-,23-,27+,30+,32-,35-,37-,40-/m0/s1

> <INCHI_KEY>
MCJPACZBPWHLOV-PGULMCMVSA-N

> <FORMULA>
C41H50N4O3

> <MOLECULAR_WEIGHT>
646.876

> <EXACT_MASS>
646.388291486

> <ALOGPS_LOGP>
6.37

> <ALOGPS_LOGS>
-5.73

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      15.358  -4.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.143  -3.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.989  -2.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.409  -1.537   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      15.309   0.059   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      16.754   0.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.906   0.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.849   2.174   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.266   2.454   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.037   1.527   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.775   2.410   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.224   3.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.431   5.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.177   6.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.716   6.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.510   5.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.764   3.910   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.855  -0.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.384  -0.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.254   0.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.783   0.099   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.460   0.888   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.302  -0.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.908  -1.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.442  -1.403   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.572  -2.449   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.043  -1.994   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.560  -3.629   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.258  -5.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.116  -2.928   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.505  -3.093   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.246  -1.975   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.207  -0.539   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.033   0.718   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.081  -0.778   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.836  -2.087   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.408  -3.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.784  -4.510   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.793  -1.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.724   0.286   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.500   1.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.910  -1.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.526  -1.513   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.132  -0.248   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.180   1.090   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.131  -0.079   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.196   2.843   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.987   2.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   44                                                  
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   42                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   32   40                                                  
CONECT   40   39   23   41                                                  
CONECT   41   40   34                                                       
CONECT   42   18   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43    7   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  112    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,12R,14S,18S)-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4,6,8-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid	Generator

Chemical Formula

C₄₁H₅₀N₄O₃

Average Mass

646.8760 Da

Monoisotopic Mass

646.38829 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([C@H]3C[C@H]4[C@@H]([C@H](CC5=C3NC3=CC=CC=C53)N(C)CC4=CC)C(=O)OC)=C(OC)C=C12

InChI Identifier

InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/t22-,23-,27+,30+,32-,35-,37-,40-/m0/s1

InChI Key

MCJPACZBPWHLOV-PGULMCMVSA-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 corymbosa	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
Piperidinecarboxylic acid
Indole or derivatives
Indole
Anisole
Aralkylamine
Azepine
Alkyl aryl ether
Benzenoid
Piperidine
Heteroaromatic compound
Methyl ester
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	6.37	ALOGPS
logS	-5.7	ALOGPS

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

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

162999250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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 NP0166860 (methyl (1s,12r,14s,18s)-12-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-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)