NP-MRD: Showing NP-Card for Ibogaine hydroxyindolenine (NP0068036)

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Record Information

Version

2.0

Created at

2022-04-28 12:55:31 UTC

Updated at

2022-04-28 12:55:31 UTC

NP-MRD ID

NP0068036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ibogaine hydroxyindolenine

Description

Ibogaine hydroxyindolenine 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. Ibogaine hydroxyindolenine is found in Ervatamia officinalis and Tabernaemontana apoda Wr.ex Sauv.. Ibogaine hydroxyindolenine was first documented in 2014 (PMID: 25093992). Based on a literature review very few articles have been published on Ibogaine hydroxyindolenine (PMID: 27160167).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    5.7346    0.8577    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.1815    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.4515   -0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280   -1.0302   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -1.7444   -0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4848   -1.3740   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.0983   -1.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3015    0.1775   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5599   -1.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.3836   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -0.9652   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   -0.6270   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    0.3073    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    0.6919    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3015    0.2219    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    0.8656    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.5365   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    0.9501    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9143    2.3249   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.6538    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    0.9442    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.2151    1.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.1984    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    0.7822   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9555   -0.1718    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    1.6302   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.9319    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.9451    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.2902    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.7489   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.2502    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.4514   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.8128   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -1.5349   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.9995   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    0.5850   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -1.6929   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -1.0771   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158   -0.6044    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604   -0.0822   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0234    1.0344    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.6029    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    2.6021   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.3454    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -0.3623    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    2.0236    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    0.7108    2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.7124    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.5499    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.8573   -0.3042 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 20  1  0
 20 18  1  0
 18 19  1  6
 18  8  1  0
  8  9  2  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  1
  6 34  1  0
  6 35  1  0
  7 36  1  6
 24 50  1  1
 23 48  1  0
 23 49  1  0
 21 46  1  0
 21 47  1  0
 20 44  1  0
 20 45  1  0
 19 43  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv1652304282214552D          

 24 28  0  0  1  0            999 V2000
    4.6324   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.1015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9808   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7271   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7214   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0057   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077   -1.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 10 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
  7 22  1  6  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CC[C@@]1(O)C3=NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-13-8-12-9-15-18(13)22(11-12)7-6-20(23)16-10-14(24-2)4-5-17(16)21-19(15)20/h4-5,10,12-13,15,18,23H,3,6-9,11H2,1-2H3/t12-,13+,15-,18+,20+/m1/s1

> <INCHI_KEY>
PVTVZKZLDGQLIV-KVQYLLDKSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59270426894907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0685458353333335

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.66175864590845

> <JCHEM_PKA_STRONGEST_BASIC>
9.247115332550093

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
95.92290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

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

> <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       8.647  -1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.783  -0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.522   0.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.126  -0.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.990  -1.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.251  -2.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.489  -2.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.698  -0.735   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.709   0.426   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.934  -0.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.805  -2.099   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.357  -3.476   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.648  -4.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.057  -3.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.728  -2.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.605  -0.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.213  -1.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.685  -0.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.348  -1.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.877  -1.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.799  -0.239   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.553  -3.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.908  -2.831   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.304  -2.182   0.000  0.00  0.00           C+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14   22                                             
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   17                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    7                                                            
CONECT   23    1   24                                                       
CONECT   24   23                                                            
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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CC[C@@]1(O)C3=NC2=CC=C(OC)C=C12

InChI Identifier

InChI=1S/C20H26N2O2/c1-3-13-8-12-9-15-18(13)22(11-12)7-6-20(23)16-10-14(24-2)4-5-17(16)21-19(15)20/h4-5,10,12-13,15,18,23H,3,6-9,11H2,1-2H3/t12-,13+,15-,18+,20+/m1/s1

InChI Key

PVTVZKZLDGQLIV-KVQYLLDKSA-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 apoda Wr.ex Sauv.	Plant	KNApSAcK

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
3-alkylindole
Indole or derivatives
Anisole
Phenol ether
Aralkylamine
Azepane
Alkyl aryl ether
Benzenoid
Piperidine
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Ketimine
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Ether
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Imine
Hydrocarbon derivative
Alcohol
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.76	ALOGPS
logP	3.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	9.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.92 m³·mol⁻¹	ChemAxon
Polarizability	37.59 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

C00025891

Chemspider ID

9285341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11110205

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 ]

Showing NP-Card for Ibogaine hydroxyindolenine (NP0068036)

MOL for NP0068036 (Ibogaine hydroxyindolenine)

3D MOL for NP0068036 (Ibogaine hydroxyindolenine)

3D SDF for NP0068036 (Ibogaine hydroxyindolenine)

3D-SDF for NP0068036 (Ibogaine hydroxyindolenine)

PDB for NP0068036 (Ibogaine hydroxyindolenine)

3D PDB for NP0068036 (Ibogaine hydroxyindolenine)

SMILES for NP0068036 (Ibogaine hydroxyindolenine)

INCHI for NP0068036 (Ibogaine hydroxyindolenine)

Structure for NP0068036 (Ibogaine hydroxyindolenine)

3D Structure for NP0068036 (Ibogaine hydroxyindolenine)