(2R,13bS)-2,12-dimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one
PubChem CID: 162885972
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 | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,13bS)-2,12-dimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSPODGKBSUJROR-MSOLQXFVSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.744 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.722 |
| Compound Name | (2R,13bS)-2,12-dimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.748712181818181 |
| Inchi | InChI=1S/C18H21NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-10,17H,5-8,11H2,1-2H3/t17-,18+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CC1=O)CCN2CCC4=C3C=C(C=C4)OC |
| 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