Protoemetine
PubChem CID: 443421
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| Compound Synonyms | Protoemetine, 549-91-7, 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]acetaldehyde, C11816, AC1L9EMN, CHEBI:8589, DTXSID30332083, Q27108100 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | O=CC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]acetaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H27NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBVFHYCHEWCGBH-ZQIUZPCESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.132 |
| Synonyms | protoemetine |
| Esol Class | Soluble |
| Functional Groups | CC=O, CN(C)C, cOC |
| Compound Name | Protoemetine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 317.4 |
| 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 | -3.3973032782608694 |
| Inchi | InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC |
| Nring | 3.0 |
| 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:9788171360536 - 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