gamma-Coniceine
PubChem CID: 442632
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| Compound Synonyms | gamma-Coniceine, 6-Propyl-2,3,4,5-tetrahydropyridine, 1604-01-9, gamma-Conicein, 2,3,4,5-Tetrahydro-6-propylpyridine, Pyridine, 2,3,4,5-tetrahydro-6-propyl-, .gamma.-Coniceine, BRN 0106092, UNII-PHK73QLK4Z, PHK73QLK4Z, .gamma.-Conicein, CONICEINE, GAMMA-, 2-n-propyl-3,4,5,6-tetrahydropyridine, .GAMMA.-CONICEINE [MI], DTXSID00166872, 5-20-04-00345 (Beilstein Handbook Reference), 2-N-PROPYL-.DELTA.-PIPERIDINE, 2-Propyl-3,4,5,6-tetrahydropyridine, g-Coniceine, SCHEMBL1760704, DTXCID4089363, CHEBI:10561, 2-N-PROPYL-DELTA-PIPERIDINE, BAA60401, AKOS006277083, 2-propyl-3,4,5,6-tetrahydro-pyridine, 6-propyl-2,3,4,5-tetrahydro-pyridine, 6-Propyl-2,3,4,5-tetrahydropyridine #, NS00094588, EN300-219505, Q27108656 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acetate-derived alkaloids |
| Deep Smiles | CCCC=NCCCC6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-propyl-2,3,4,5-tetrahydropyridine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15N |
| Scaffold Graph Node Bond Level | C1=NCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQSOVRNZJIENNW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.599 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.51 |
| Synonyms | gamma-coniceine, γ-coniceine |
| Esol Class | Very soluble |
| Functional Groups | CN=C(C)C |
| Compound Name | gamma-Coniceine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 125.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 125.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 125.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2403329999999997 |
| Inchi | InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 |
| Smiles | CCCC1=NCCCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ballyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all