General Information of the Compound
| Compound ID |
CP0126907
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl (1S,15S,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-1-carboxylate
Show/Hide
|
||||||||||||||||||
| Synonyms |
(-)-Voacangine
12-Methoxyibogamine-18-carboxylic acid methyl ester
13,18>
2,10>
4,9>
510-22-5
AC1L2JJV
BDBM50329104
CHEMBL182120
Carbomethoxyibogaine
MMAYTCMMKJYIAM-RUGRQLENSA-N
Methyl (1S)-3,13-diaza-17-ethyl-7-methoxypentacyclo[13.3.1.0<
Voacangine
ZINC100392804
]nonadeca-2(10),4,6,8-tetraenecarboxylate
methyl ethyl(methoxy)[ ]carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H28N2O3
|
||||||||||||||||||
| Molecular Weight |
368.477
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C2)([C@H]13)C(=O)OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MMAYTCMMKJYIAM-RUGRQLENSA-N
|
||||||||||||||||||
| CAS |
510-22-5
|
||||||||||||||||||
| 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: PT02149, Transient receptor potential cation channel subfamily A member 1
Protein ID: PT06117, Transient receptor potential cation channel subfamily M member 8
Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1
Clinical Information about the Compound