Emetine
AlkaPlorer ID: AK297399
Synonym: 6',7',10,11-Tetramethoxyemetan, Ipecine, Methylcephaleine, NSC 33669
IUPAC Name: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Structure
SMILES: CCC1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1CC1NCCC2=CC(OC)=C(OC)C=C21
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
InChIKey: AUVVAXYIELKVAI-UHFFFAOYSA-N
Reference
Ipecac alkaloids from Cephaelis acuminata
PubChem CID: 9426
CAS: 483-18-1
LOTUS: LTS0070605
COCONUT: CNP0161258.15
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Alangium | Cornaceae | Cornales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Cephaelis | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Psychotria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Borreria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 480.64900000000034
TPSA？: 52.19000000000001
MolLogP？: 4.943400000000005
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Arachidonate 15-lipoxygenase, type II | Potency | 8912.5 | nM | None |
| Homo sapiens | Geminin | Potency | 75.0 | nM | None |
| Homo sapiens | Huntingtin | Potency | 354.8 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 11220.2 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 44668.4 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 794.3 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 794.3 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 2511.9 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 67.5 | nM | None |
| Rattus norvegicus | Peripheral myelin protein 22 | Potency | 454.8 | nM | None |
| Rattus norvegicus | Peripheral myelin protein 22 | Potency | 561.9 | nM | None |
| None | Unchecked | Potency | 89.1 | nM | None |
| None | Unchecked | Potency | 223.9 | nM | None |
| None | Unchecked | Potency | 501.2 | nM | None |
| None | Unchecked | Potency | 562.3 | nM | None |