Lycoflexine
PubChem CID: 442486
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| Compound Synonyms | Lycoflexine, 52485-00-4, C09879, (1S,4S,6R,9S)-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione, AC1L9CXB, CHEBI:6593, DTXSID20331843, Q27107258 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC(C)C23CCCC2CCCC13C2 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@@H]C[C@H]CC=O)[C@@][C@]5C=O)C9))CCCNC7)CCC9 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CC2CCCC(O)C23CCCN2CCCC13C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,6R,9S)-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC(=O)C23CCCN2CCCC13C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJIMDGIDDDGXLI-OSRSDYAFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8823529411764706 |
| Logs | -2.311 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.907 |
| Synonyms | lycoflexine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Lycoflexine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 275.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 275.4 |
| 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 | -2.46718 |
| Inchi | InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1 |
| 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 Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phlegmariurus Phlegmaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all