2H-Benzo(a)quinolizine-2-ethanol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-hydroxy-10-methoxy-, (2R,3R,11bS)-
PubChem CID: 158671
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| Compound Synonyms | 2H-Benzo(a)quinolizine-2-ethanol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-hydroxy-10-methoxy-, (2R,3R,11bS)-, 84590-09-0, 9-Demethylprotoemetinol, (-)-9-Demethylprotoemetinol, DTXSID80233571 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H27NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCCCC21 |
| Inchi Key | BQKULDKJGYXIKE-XEZPLFJOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 9-demethylprotoemetinol |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cO, cOC |
| Compound Name | 2H-Benzo(a)quinolizine-2-ethanol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-hydroxy-10-methoxy-, (2R,3R,11bS)- |
| Exact Mass | 305.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 305.4 |
| 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 |
| Inchi | InChI=1S/C18H27NO3/c1-3-12-11-19-6-4-14-9-17(21)18(22-2)10-15(14)16(19)8-13(12)5-7-20/h9-10,12-13,16,20-21H,3-8,11H2,1-2H3/t12-,13-,16-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)O |
| 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:9788185042138