Molecule

emetine

AlkaPlorer ID: AK012663

Synonym: '', 'Emetin', 'cephaeline methyl ether', 'methyl cephaeline', 'Emetine', 'Emetan'

IUPAC Name: (2S,3S,11bS)-2-[[(1R)-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: CC[C@@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=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/t18-,21+,24-,25+/m1/s1

InChIKey: AUVVAXYIELKVAI-UWBTVBNJSA-N

Reference

PubChem CID: 11865425

SuperNatural Ⅲ: SN0016012-08

NPASS: NPC80129

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mentha aquatica	Mentha	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Osteospermum jucundum	Osteospermum	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Helichrysum heterolasium	Helichrysum	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Clonostachys rosea	Clonostachys	Bionectriaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Amauroascus aureus	Amauroascus	Onygenaceae	Onygenales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Hedera helix	Hedera	Araliaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Iris tectorum	Iris	Iridaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Carapichea ipecacuanha	Carapichea	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hirsutella nivea	Hirsutella	Ophiocordycipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Ascochyta caulina	Ascochyta	Didymellaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Tragopogon porrifolius	Tragopogon	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Coryphantha elephantidens	Coryphantha	Cactaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces avidinii	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Iris japonica	Iris	Iridaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Acodontaster conspicuus	Acodontaster	Odontasteridae	Valvatida	Asteroidea	Echinodermata	Metazoa	Eukaryota
Helichrysum revolutum	Helichrysum	Asteraceae	Asterales	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	10000.0	nM	None
Homo sapiens	Cytochrome P450 3A4	Potency	31622.8	nM	None
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	28183.8	nM	None
Homo sapiens	MAP kinase ERK2	Potency	31622.8	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	35481.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	33.5	nM	None
Mus musculus	Nuclear receptor ROR-gamma	Potency	1122.0	nM	None
None	Unchecked	Potency	0.05623	nM	None
None	Unchecked	Potency	562.3	nM	None
None	Unchecked	Potency	3548.1	nM	None