Deoxynupharidine
PubChem CID: 442525
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| Compound Synonyms | Deoxynupharidine, 1143-54-0, CHEBI:4427, (1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine, C09945, CHEMBL140758, 4-(furan-3-yl)-1,7-dimethyloctahydro-2h-quinolizine, SCHEMBL11690224, DTXSID50921312, NS00094388, Q27106378 |
|---|---|
| Topological Polar Surface Area | 16.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H23NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | VACYOTYBTLYIEB-NEBZKDRISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.181 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.752 |
| Compound Name | Deoxynupharidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 233.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6371480588235294 |
| Inchi | InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lilium Pumilum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Nuphar Japonicum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Nuphar Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients