(2R,4aS,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
PubChem CID: 163029889
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 21.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4aS,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWXCNFQLKQCXQP-HFTRVMKXSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.562 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.066 |
| Compound Name | (2R,4aS,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2574775714285717 |
| Inchi | InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16+,18+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@]23[C@@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1 |
| Nring | 2.0 |
| 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