Lobelanidine
PubChem CID: 442646
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| Compound Synonyms | Lobelanidine, 552-72-7, 8,10-Diphenyllobelidiol, J3ZM7K5LNB, (1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol, CHEBI:6507, CHEMBL122676, C10156, 8,10-Diphenylobelidiol, UNII-J3ZM7K5LNB, AC1L9D5B, Lobelidiol, 8,10-diphenyl-, NSC-95097, NSC 95097, BRN 5789266, LOBELANIDINE [MI], SureCN893510, 5-21-05-00294 (Beilstein Handbook Reference), SCHEMBL893510, DTXSID10970528, CHEBI:301571, AKOS040752639, AT44300, TS-08750, NS00094164, Q27895158, 2,6-Piperidinediethanol, 1-methyl-alpha,alpha'-diphenyl-, 2,6-Piperidinediethanol, alpha,alpha'-diphenyl-1-methyl-, (1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanol, (1S)-2-[(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol, 2,6-PIPERIDINEDIETHANOL, 1-METHYL-.ALPHA.,.ALPHA.'-DIPHENYL-, (.ALPHA.R,.ALPHA.'S,2R,6S)-REL-, rel-(R)-2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O[C@H]cccccc6))))))C[C@@H]CCC[C@@H]N6C))C[C@H]cccccc6))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organonitrogen compounds |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC(CCC3CCCCC3)N2)CC1 |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q05941 |
| Iupac Name | (1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H29NO2 |
| Scaffold Graph Node Bond Level | c1ccc(CCC2CCCC(CCc3ccccc3)N2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWGJQNXIWMMDTH-COPRSSIGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.746 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.647 |
| Synonyms | lobelanidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Lobelanidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.5 |
| 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 | -4.1971698 |
| Inchi | InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+ |
| Smiles | CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O |
| Nring | 3.0 |
| 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:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all