(2R,13bS)-2,12-dimethoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one
PubChem CID: 163016314
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,13bS)-2,12-dimethoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C18H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVQRHUYOAYOFQD-YJBOKZPZSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.731 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.53 |
| Compound Name | (2R,13bS)-2,12-dimethoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 297.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7047129818181816 |
| Inchi | InChI=1S/C18H19NO3/c1-21-14-5-3-12-7-8-19-17(20)9-13-4-6-15(22-2)11-18(13,19)16(12)10-14/h3-6,9-10,15H,7-8,11H2,1-2H3/t15-,18-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CC(=O)N2CCC4=C3C=C(C=C4)OC)C=C1 |
| 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