Cernuine
PubChem CID: 442472
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| Compound Synonyms | Cernuine, 6880-84-8, (1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one, C09860, CHEBI:3560, DTXSID70331838, AKOS040763355, Q27106132 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC4CCCC(C12)C43 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@@H]C[C@@H]C[C@@H]CCCC=O)N6[C@@H]N%10[C@H]C%14)CCC6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCCC2CC3CCCC4CCCC(N12)N43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26N2O |
| Scaffold Graph Node Bond Level | O=C1CCCC2CC3CCCC4CCCC(N12)N43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWSJXTCXZSUCNS-LXFSFDBISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9375 |
| Logs | -1.817 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.869 |
| Synonyms | cernuine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)[C@@H](C)N(C)C |
| Compound Name | Cernuine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.39 |
| 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 | -3.237110999999999 |
| Inchi | InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4 |
| Nring | 4.0 |
| 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 Bidens Cernua (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Breynia Cernua (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Carpesium Cernuum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Lycopodiella Cernua (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Lycopodium Casuarinoides (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Lycopodium Cernuum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Lycopodium Contiguum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Lycopodium Obscurum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lycopodium Paniculatum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lycopodium Phlegmaria (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Lycopodium Selago (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Saxifraga Cernua (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Zingiber Cernuum (Plant) Rel Props:Reference: