O,O'-Dimethylmagnoflorine
PubChem CID: 182680
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| Compound Synonyms | O,O'-Dimethylmagnoflorine, 51827-27-1, DTXSID80199784, (6aS)-1,2,10,11-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium, (6aS)-1,2,10,11-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium, Magnoflorine Impurity 6, CHEMBL508755, DTXCID40122275 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,10,11-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H28NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIXJOADGRAEDNE-HNNXBMFYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | 0.439 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.537 |
| Compound Name | O,O'-Dimethylmagnoflorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.202 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 370.202 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.33749668888889 |
| Inchi | InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3/q+1/t15-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients