5,6-Didehydrospartein-2-one
PubChem CID: 442950
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,6-Dehydrolupanine, 5,6-Didehydrospartein-2-one, DTXSID80953984, (1R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one, 5,6-dehydro-lupanine, (1R,9S,10S)-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadec-2-en-6-one, CHEBI:1996, DTXCID801382019, NS00094226 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSQQGCZVTAUICD-AGIUHOORSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.525 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.76 |
| Compound Name | 5,6-Didehydrospartein-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1800947999999996 |
| Inchi | InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12+,13+/m1/s1 |
| Smiles | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients