(7S,13aS)-2,3,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-1,9-diol
PubChem CID: 15432813
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,13aS)-2,3,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H26NO5+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYWIKTJORZAXSP-NYHFZMIOSA-O |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.582 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.064 |
| Compound Name | (7S,13aS)-2,3,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-1,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.181 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 372.181 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.899123088888889 |
| Inchi | InChI=1S/C21H25NO5/c1-22-8-7-13-10-17(26-3)21(27-4)20(24)18(13)15(22)9-12-5-6-16(25-2)19(23)14(12)11-22/h5-6,10,15H,7-9,11H2,1-4H3,(H-,23,24)/p+1/t15-,22-/m0/s1 |
| Smiles | C[N@@+]12CCC3=CC(=C(C(=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients