(13R,13aR)-3,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
PubChem CID: 162939648
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (13R,13aR)-3,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UABBYTGYXLXVNA-MPBGBICISA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.226 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.282 |
| Compound Name | (13R,13aR)-3,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.228429261538462 |
| Inchi | InChI=1S/C21H25NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-19(25-3)17(23)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients