Emetamine
PubChem CID: 442217
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| Compound Synonyms | Emetamine, 483-19-2, UNII-CWM13I408S, CWM13I408S, EMETAMINE [MI], TETRADEHYDROEMETINE, CHEBI:4780, DTXSID30197477, (2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine, 6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan, 1',2',3',4'-TETRADEHYDRO-6',7',10,11-TETRAMETHOXYEMETAN, EMETAN, 1',2',3',4'-TETRADEHYDRO-6',7',10,11-TETRAMETHOXY-, 2H-BENZO(A)QUINOLIZINE, 2-((6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-, (2R,3R,11BS)-, C09420, SCHEMBL3219787, DTXCID40119968, Q27106477 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10Ccncccc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Quinolizidines |
| 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 | 3.0 |
| Iupac Name | (2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-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 | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCC(Cc3nccc4ccccc34)CC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBYXEBXZARTUSS-HMHJJOSWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.64 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.18 |
| Synonyms | emetamine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cnc |
| Compound Name | Emetamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 476.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.085911114285716 |
| Inchi | InChI=1S/C29H36N2O4/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/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)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:9788185042114 - 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 Mentha Aquatica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all