General Information of the Compound
| Compound ID |
CP0149373
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
Show/Hide
|
||||||||||||||||||
| Synonyms |
Ibogaine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H26N2O
|
||||||||||||||||||
| Molecular Weight |
310.441
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2ccc(OC)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HSIBGVUMFOSJPD-CFDPKNGZSA-N
|
||||||||||||||||||
| CAS |
17378-46-0
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT04993, Synaptic vesicular amine transporter
Clinical Information about the Compound
Drug 1 ( Ibogaine )
| Drug Name | Ibogaine | ||
|---|---|---|---|