NP-MRD: Showing NP-Card for Ibogaine pseudoindoxyl (NP0068037)

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Record Information

Version

2.0

Created at

2022-04-28 12:55:43 UTC

Updated at

2022-04-28 12:55:43 UTC

NP-MRD ID

NP0068037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ibogaine pseudoindoxyl

Description

Iboluteine belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. Ibogaine pseudoindoxyl is found in Ervatamia officinalis , Tabernaemontana ciliata, Tabernaemontana corymbosa and Tabernaemontana humblotii (Baill.) Pichon. Ibogaine pseudoindoxyl was first documented in 2006 (PMID: 16959135). Based on a literature review a small amount of articles have been published on Iboluteine (PMID: 27160167) (PMID: 25093992).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -4.8808    2.2693    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.3160    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    1.0713    0.5268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8388    0.4723   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -0.4834   -1.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6253    0.1288   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    0.4083   -0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7792    0.1878    0.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1400   -1.2151    0.7975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.9767    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -1.8644    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -0.4199   -0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910   -0.2382   -1.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -0.1301   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.2055   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -0.0586   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.1628    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    0.3098    0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    0.2242    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.2371    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.0896    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.1266    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.5548    1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259   -1.6857   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    3.0421    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    2.8188    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523    1.7427    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.3982    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    1.8590    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    2.0539    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.1666   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    1.2030   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -0.8175   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.5531   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    1.1007   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    1.4869   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    0.4501    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.7234    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -3.0457    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -2.3423    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -2.3882   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.1877   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.3789   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.1161   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -0.7215   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    1.0537   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268    0.1490    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.4097    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.4808   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -2.1269   -0.1467 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  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 21  2  0
 21 20  1  0
 20 17  2  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
  8  3  1  0
 12 22  1  0
 24  5  1  0
 12  7  1  0
 15 14  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
  8 37  1  1
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 16 44  1  0
 15 43  1  0
 24 49  1  0
 24 50  1  0
M  END


  Mrv1652304282214552D          

 24 28  0  0  1  0            999 V2000
    0.8166    0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.0286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3202    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.0419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6690   -0.4030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6447    0.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3010    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1672    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31NC3=C(C=C(OC)C=C3)C1=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20+/m0/s1

> <INCHI_KEY>
DQOMBBVESFBJLX-VXLUQLENSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.198143125878126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,3'S,8'R,9'R)-9'-ethyl-5-methoxy-1,3-dihydro-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-3-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.107959006

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.780647140676267

> <JCHEM_PKA_STRONGEST_BASIC>
8.823350350646356

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
95.41920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3'S,8'R,9'R)-9'-ethyl-5-methoxy-1H-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.524   1.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.857   0.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.464   0.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.239   0.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.115  -0.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.070   1.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.295   1.963   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.100   3.490   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.386  -2.184   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.504  -3.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.979  -2.732   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.315  -1.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.912   0.258   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.115   1.575   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.447   0.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.798  -1.371   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.480  -2.168   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.272  -1.817   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.395  -0.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.044   0.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.570   1.182   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.167   1.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.641   1.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.916  -1.549   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    4   13   17                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆N₂O₂

Average Mass

326.4400 Da

Monoisotopic Mass

326.19943 Da

IUPAC Name

(1'S,2R,3'S,8'R,9'R)-9'-ethyl-5-methoxy-1,3-dihydro-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-3-one

Traditional Name

(1'S,2R,3'S,8'R,9'R)-9'-ethyl-5-methoxy-1H-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-3-one

CAS Registry Number

Not Available

SMILES

CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@@]31NC3=C(C=C(OC)C=C3)C1=O)C2

InChI Identifier

InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20+/m0/s1

InChI Key

DQOMBBVESFBJLX-VXLUQLENSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 officinalis	Plant	KNApSAcK
Tabernaemontana ciliata	LOTUS Database	35616633
Tabernaemontana corymbosa	LOTUS Database	35616633
Tabernaemontana humblotii (Baill.) Pichon	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolidine
Quinolizidine
Indole or derivatives
Dihydroindole
Anisole
Phenol ether
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Piperidine
Benzenoid
Vinylogous amide
Ketone
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Secondary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen 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	3.36	ALOGPS
logP	3.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.42 m³·mol⁻¹	ChemAxon
Polarizability	37.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00025892

Chemspider ID

10207465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589055

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao G, Xie X, Sun H, Yuan Z, Zhong Z, Tang S, She X: Bioinspired Collective Syntheses of Iboga-Type Indole Alkaloids. Org Lett. 2016 May 20;18(10):2447-50. doi: 10.1021/acs.orglett.6b00989. Epub 2016 May 10. [PubMed:27160167 ]
Tang BQ, Wang WJ, Huang XJ, Li GQ, Wang L, Jiang RW, Yang TT, Shi L, Zhang XQ, Ye WC: Iboga-Type Alkaloids from Ervatamia officinalis. J Nat Prod. 2014 Aug 22;77(8):1839-46. doi: 10.1021/np500240b. [PubMed:25093992 ]
Kontrimaviciute V, Mathieu O, Mathieu-Daude JC, Vainauskas P, Casper T, Baccino E, Bressolle FM: Distribution of ibogaine and noribogaine in a man following a poisoning involving root bark of the Tabernanthe iboga shrub. J Anal Toxicol. 2006 Sep;30(7):434-40. doi: 10.1093/jat/30.7.434. [PubMed:16959135 ]

Showing NP-Card for Ibogaine pseudoindoxyl (NP0068037)

MOL for NP0068037 (Ibogaine pseudoindoxyl)

3D MOL for NP0068037 (Ibogaine pseudoindoxyl)

3D SDF for NP0068037 (Ibogaine pseudoindoxyl)

3D-SDF for NP0068037 (Ibogaine pseudoindoxyl)

PDB for NP0068037 (Ibogaine pseudoindoxyl)

3D PDB for NP0068037 (Ibogaine pseudoindoxyl)

SMILES for NP0068037 (Ibogaine pseudoindoxyl)

INCHI for NP0068037 (Ibogaine pseudoindoxyl)

Structure for NP0068037 (Ibogaine pseudoindoxyl)

3D Structure for NP0068037 (Ibogaine pseudoindoxyl)