Canadaline
PubChem CID: 9864120
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| Compound Synonyms | CANADALINE, (+)-2,3-Dimethoxy-6-[[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinoline-5-yl]methyl]benzaldehyde, 2,3-dimethoxy-6-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzaldehyde, CHEBI:68990, DB-289588, Q27137337, (+)-2,3-Dimethoxy-6-[[(5r)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinoline-5-yl ]methyl ]benzaldehyde |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,3-dimethoxy-6-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROAHDZJDHGLGBA-QGZVFWFLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.391 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.852 |
| Compound Name | Canadaline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.01927428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(22)8-13-4-5-18(24-2)21(25-3)16(13)11-23/h4-5,9-11,17H,6-8,12H2,1-3H3/t17-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC)C=O)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Cava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all