Ibogaine
AlkaPlorer ID: AK016819
Synonym: '', 'Ibogaine'
IUPAC 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
Structure
SMILES: CC[C@H]1C[C@@H]2C[C@H]3C4=C(CCN(C2)[C@@H]13)C1=CC(OC)=CC=C1N4
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
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Reference
Biologically active indole and bisindole alkaloids from Tabernaemontana divaricata
PubChem CID: 197060
CAS: 83-74-9
LOTUS: LTS0067321
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana bovina | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 310.441
TPSA？: 28.26
MolLogP？: 3.936600000000003
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | Activity | nan | None | 10.1016/j.ejmech.2019.04.056 |
| Homo sapiens | MCF7 | IC50 | 29600.0 | nM | 10.1016/j.ejmech.2019.04.056 |
| Homo sapiens | Serotonin transporter | IC50 | 500.0 | nM | 10.1021/acsmedchemlett.2c00214 |
| Homo sapiens | Sigma intracellular receptor 2 | Ki | 90.4 | nM | 10.1016/j.ejmech.2017.11.016 |
| Homo sapiens | Sigma opioid receptor | Ki | 9310.0 | nM | 10.1016/j.ejmech.2017.11.016 |
| Rattus norvegicus | Synaptic vesicular amine transporter | IC50 | 4000.0 | nM | 10.1021/acsmedchemlett.2c00214 |