NP-MRD: Showing NP-Card for (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-11-one (NP0207734)

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Record Information

Version

2.0

Created at

2022-09-05 04:27:35 UTC

Updated at

2022-09-05 04:27:35 UTC

NP-MRD ID

NP0207734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(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-11-one

Description

CHEMBL3581901 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. (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-11-one is found in Tabernaemontana corymbosa. Based on a literature review very few articles have been published on CHEMBL3581901.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206272D          

 24 28  0  0  1  0            999 V2000
   -1.5255    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.2572    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  1  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
    5.0914   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.2473    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
    3.0287   -1.5849    0.0000 O   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  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 24 22  1  1  0  0  0
  3 24  1  0  0  0  0
  7 24  1  0  0  0  0
M  END

     RDKit          2D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -1.9516    6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    5.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    5.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    3.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    6.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    4.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    7.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    7.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    4.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    6.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    5.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    3.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    2.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -5.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -2.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    4.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    5.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    5.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    5.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 24  3  1  0
 17 18  1  0
 23  5  1  0
 17 10  1  0
  8  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  6
 24 48  1  6
 23 46  1  0
 23 47  1  0
 21 44  1  0
 21 45  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
M  END


  Mrv1652309052206272D          

 24 28  0  0  1  0            999 V2000
   -1.5255    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.2572    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  1  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
    5.0914   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.2473    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
    3.0287   -1.5849    0.0000 O   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  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 24 22  1  1  0  0  0
  3 24  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CC(=O)C1=C3NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-3-12-6-11-7-15-19-18(17(23)10-22(9-11)20(12)15)14-8-13(24-2)4-5-16(14)21-19/h4-5,8,11-12,15,20-21H,3,6-7,9-10H2,1-2H3/t11-,12-,15-,20-/m0/s1

> <INCHI_KEY>
KQABPFRLIMUVDP-CFOBNSSQSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.424

> <EXACT_MASS>
324.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.856810832735164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-11-one

> <JCHEM_LOGP>
2.7503472253333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.284305553414075

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30313822158697

> <JCHEM_PKA_STRONGEST_BASIC>
6.506424379098933

> <JCHEM_POLAR_SURFACE_AREA>
45.330000000000005

> <JCHEM_REFRACTIVITY>
94.10659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.848   0.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.414  -0.480   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       9.504  -0.228   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.765  -1.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.161  -0.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.108  -0.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.847   0.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.346  -0.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.655  -1.786   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.654  -2.959   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.129  -2.236   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.991  -1.122   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.481   0.336   0.000  0.00  0.00           C+0
HETATM   24  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   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22    5                                                       
CONECT   24   22    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₂

Average Mass

324.4240 Da

Monoisotopic Mass

324.18378 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)CC(=O)C1=C3NC2=CC=C(OC)C=C12

InChI Identifier

InChI=1S/C20H24N2O2/c1-3-12-6-11-7-15-19-18(17(23)10-22(9-11)20(12)15)14-8-13(24-2)4-5-16(14)21-19/h4-5,8,11-12,15,20-21H,3,6-7,9-10H2,1-2H3/t11-,12-,15-,20-/m0/s1

InChI Key

KQABPFRLIMUVDP-CFOBNSSQSA-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
Catharanthine skeleton
Pyrroloazepine
Indole
Indole or derivatives
Anisole
Aryl alkyl ketone
Aryl ketone
Azepine
Aralkylamine
Alkyl aryl ether
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Vinylogous amide
Ketone
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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

59006981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (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-11-one (NP0207734)

MOL for NP0207734 ((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-11-one)

3D MOL for NP0207734 ((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-11-one)

3D SDF for NP0207734 ((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-11-one)

3D-SDF for NP0207734 ((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-11-one)

PDB for NP0207734 ((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-11-one)

3D PDB for NP0207734 ((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-11-one)

SMILES for NP0207734 ((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-11-one)

INCHI for NP0207734 ((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-11-one)

Structure for NP0207734 ((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-11-one)

3D Structure for NP0207734 ((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-11-one)