Nupharolutine
PubChem CID: 10777028
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| Compound Synonyms | Nupharolutine, CHEMBL336659, NS00094390 |
|---|---|
| Topological Polar Surface Area | 36.6 |
| Hydrogen Bond Donor Count | 1.0 |
| 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 | 4.0 |
| Iupac Name | (3R,6S,9R,9aS)-6-(furan-3-yl)-3,9-dimethyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZKOJPWTBVWCGX-UQOMUDLDSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.563 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.992 |
| Compound Name | Nupharolutine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 249.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9493503555555556 |
| Inchi | InChI=1S/C15H23NO2/c1-11-3-4-14(12-6-8-18-9-12)16-10-15(2,17)7-5-13(11)16/h6,8-9,11,13-14,17H,3-5,7,10H2,1-2H3/t11-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](N2[C@H]1CC[C@@](C2)(C)O)C3=COC=C3 |
| 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