Lupanine(1+)
PubChem CID: 6987464
Connections displayed (default: 10).
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| Compound Synonyms | lupanine(1+), lupaninium, 2-oxospartein-16-ium, CHEBI:64261, Q27133169, (1S,2R,9S,10S)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
|---|---|
| Topological Polar Surface Area | 24.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,9S,10S)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H25N2O+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYIJIIVLEOETIQ-XDQVBPFNSA-O |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.165 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.902 |
| Compound Name | Lupanine(1+) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.197 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 249.197 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 249.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3815435999999996 |
| Inchi | InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 |
| Smiles | C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Morus Cathayana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Piptanthus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients