Plumerinine
PubChem CID: 14583329
Connections displayed (default: 10).
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| Compound Synonyms | Plumerinine, (2S,4S,6R,9R,9aR)-6,9-dimethyl-4-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O[C@H]C[C@@H]CC)C))N[C@H]C6)[C@H]C)CC[C@H]6C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Quinolizines |
| Scaffold Graph Node Level | C1CCN2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4S,6R,9R,9aR)-6,9-dimethyl-4-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H27NO |
| Scaffold Graph Node Bond Level | C1CCN2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPYIYVXSMXASQL-PEBLQZBPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.503 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.378 |
| Synonyms | plumerinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Plumerinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 225.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 225.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2566312 |
| Inchi | InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](N2[C@@H]1C[C@H](C[C@H]2C(C)C)O)C |
| 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 Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788172361150 - 10. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all