Marvin  08130622462D          

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M  END
> <ID>
CHEBI:4781

> <NAME>
emetine

> <DEFINITION>
A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties.

> <STAR>
3

> <SYNONYM>
methyl cephaeline; Emetine; Emetin; Emetan; cephaline-O-methyl ether; cephaeline methyl ether

> <IUPAC_NAME>
6',7',10,11-tetramethoxyemetan

> <FORMULA>
C29H40N2O4

> <MASS>
480.63898

> <MONOISOTOPIC_MASS>
480.29881

> <CHARGE>
0

> <SMILES>
[H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC

> <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-/m0/s1

> <INCHIKEY>
AUVVAXYIELKVAI-CKBKHPSWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6253162

> <CAS_REGISTRY_NUMBER>
483-18-1

> <REAXYS_REGISTRY_NUMBER>
100834

> <CHEMIDPLUS>
483-18-1

> <DRUGBANK_ACCESSION>
DB13393

> <KEGG_COMPOUND_ACCESSION>
C09421

> <KNAPSACK_ACCESSION>
C00001849

> <LINCS_ACCESSION>
LSM-2041

> <METACYC_ACCESSION>
CPD-14817

> <NIST_CHEMISTRY_WEBBOOK>
483-18-1

> <WIKIPEDIA_ACCESSION>
Emetine

> <PUBMED_CITATION>
14119536; 16109351; 17094176; 19227966; 29872540; 31436297; 31533472; 31734270; 31775307; 31964796; 32245264; 32251767

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