Isolobinine
PubChem CID: 442643
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| Compound Synonyms | Isolobinine, 530-12-1, DTXSID80331889, C10153, 2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone, 2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenyl-ethanone, AC1L9D52, 2-((2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl)-1-phenyl-ethanone, CHEBI:6023, DTXCID80282983, Q27106986 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CCCC[C@H]C=CC[C@H]N6C))CC=O)cccccc6))))))))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CC1CCCCN1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO2 |
| Scaffold Graph Node Bond Level | O=C(CC1CC=CCN1)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SEUNPTJHBYYPOX-GARXDOFDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.368 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.686 |
| Synonyms | isolobinine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cC(C)=O |
| Compound Name | Isolobinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 287.4 |
| 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 | -3.3273271714285717 |
| Inchi | InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1 |
| Smiles | CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all