(7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine
PubChem CID: 49831393
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:70635, (7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine, CHEMBL1270255, CHEMBL1617950, BDBM50328681, Q27138968, (7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine trifluoroacetate |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-10-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H26NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSXDOESUHFUNSO-JTSKRJEESA-O |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.039 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.278 |
| Compound Name | (7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 356.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.039378861538462 |
| Inchi | InChI=1S/C21H25NO4/c1-22-6-5-13-9-20(25-3)21(26-4)11-16(13)17(22)7-14-10-19(24-2)18(23)8-15(14)12-22/h8-11,17H,5-7,12H2,1-4H3/p+1/t17-,22-/m0/s1 |
| Smiles | C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)O)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients