Nupharidine
PubChem CID: 9548786
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| Compound Synonyms | nupharidine, (+)-Nupharidine, Nupharidine [MI], Nupharidine, (+)-, 468-89-3, UNII-1XQ28IQ8WA, 1XQ28IQ8WA, CHEBI:36285, (1R,4S,5R,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium, DTXSID60429536, (1R,4S,5R,7S,9aS)-4-(3-Furanyl)octahydro-1,7-dimethyl-2H-quinolizine 5-oxide, 2H-Quinolizine, 4-(3-furanyl)octahydro-1,7-dimethyl-, 5-oxide, (1R,4S,5R,7S,9aS)-, SCHEMBL432812, CHEMBL435229, DTXCID50380369, NS00094761, C17463, Q27116772 |
|---|---|
| Topological Polar Surface Area | 31.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,5R,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HISDAJRMKAJROU-PTNZTPPNSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.119 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.315 |
| Compound Name | Nupharidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 249.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.371450355555556 |
| Inchi | InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H](CC[C@H]([N@+]2(C1)[O-])C3=COC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuphar Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients