(2R,13bS)-12-hydroxy-2-methoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one
PubChem CID: 154496358
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,13bS)-12-hydroxy-2-methoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKTCVWIYZRRGNW-YOEHRIQHSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.868 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.984 |
| Compound Name | (2R,13bS)-12-hydroxy-2-methoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 283.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4854559714285713 |
| Inchi | InChI=1S/C17H17NO3/c1-21-14-5-3-12-8-16(20)18-7-6-11-2-4-13(19)9-15(11)17(12,18)10-14/h2-5,8-9,14,19H,6-7,10H2,1H3/t14-,17-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CC(=O)N2CCC4=C3C=C(C=C4)O)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