Emetine
PubChem CID: 10219
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| Compound Synonyms | EMETINE, 483-18-1, Emetin, Cephaeline methyl ether, Methyl cephaeline, 6',7',10,11-Tetramethoxyemetan, Emetine [BAN], (-)-Emetine, Cephaline-O-methyl ether, Emetinum, Emetan, 6',7',10,11-tetramethoxy-, Emetine hydrochloride, Emetine (>90%), HSDB 2150, TCMDC-125531, UNII-X8D5EPO80M, EINECS 207-592-1, X8D5EPO80M, NSC-33669, BRN 0100829, CHEBI:4781, GNF-PF-196, DTXSID5022980, EMETINE [VANDF], EMETINUM [HPUS], EMETINE [HSDB], EMETINE [MI], EMETINE [WHO-DD], (2S,3R,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, CHEMBL50588, DTXCID402980, Ipecine, NSC 33669, Methylcephaeline, Emetine dihydrochloride hydrate, NSC33669, Purum (Salt/Mix), Amebicide (Salt/Mix), (2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-2H-benzo[a]quinolizine, 2H-BENZO(A)QUINOLIZINE, 3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL)-, (2S,3R,11BS)-, CAS-483-18-1, 6',7',10,11-tetrakis(methyloxy)emetan, Dihydrochloride, Emetine, SR-01000000081, SR-01000075853, NCGC00024379-04, (2S,3R,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, 2H-Benzo(a)quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-, YAT, 6',7',10,11-Tetramethoxy-emetan, Prestwick3_000570, CBiol_002059, Lopac0_000460, SCHEMBL56277, BSPBio_000360, BPBio1_000396, BDBM38871, cid_6603320, GTPL11087, Bio1_000345, Bio1_000834, Bio1_001323, GLXC-15435, HY-B1479, Tox21_110901, BDBM50216297, STL565152, 6'',7'',10,11-tetramethoxyemetan, AKOS037623356, Tox21_110901_1, CCG-204552, DB13393, FE22663, SDCCGSBI-0050445.P002, NCGC00024379-05, NCGC00024379-06, NCGC00024379-07, NCGC00024379-08, NCGC00024379-09, NCGC00024379-10, NCGC00024379-11, NCGC00024379-12, NCGC00024379-13, NCGC00024379-14, NCGC00024379-16, NCGC00024379-17, NCGC00024379-24, NCGC00024379-25, NCGC00024379-29, DA-63172, NCI60_002959, CS-0013180, NS00005212, C09421, Q3050386, SR-01000000081-3, SR-01000000081-5, SR-01000075853-5, BRD-K03067624-001-01-5, BRD-K03067624-001-02-3, BRD-K03067624-300-02-9, 6',7',10,11-Tetramethoxy-emetan, Emetine, (-)-Emetine, Emetine hydrochloride, European Pharmacopoeia (EP) Reference Standard, Emetine hydrochloride, United States Pharmacopeia (USP) Reference Standard, 207-592-1, 2H-BENZO(A)QUINOLIZINE, 3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2-((1,2,3,4-TETRAHYDRO-6,7-DIMET/, 2H-Benzo[a]quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-(2S,3R,11bS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Emetine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P20701, Q99814, O75884, P51151, P42345, O15118, Q96QE3, Q16236, Q96KQ7, Q99700, O89049, P39748, P08183, P43140, P15823, P08913, P18825, O76082, Q9NUW8, P27695, O97467, O61059, P11166, O95342, Q92887, O15438, O15439, Q4QEW7, A0A143MHK7, P0DTD1, P10275, Q03181 |
| Iupac Name | (2S,3R,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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT5051, NPT537, NPT940, NPT538, NPT222, NPT224, NPT668, NPT942 |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUVVAXYIELKVAI-CKBKHPSWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5862068965517241 |
| Logs | -3.11 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.023 |
| Synonyms | (-) emetine, emetin, emetine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cOC |
| Compound Name | Emetine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.299 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.597938085714287 |
| 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 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hedera Nepalensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Psychotria Klugii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172361150