(-)-Thaicanine
PubChem CID: 14412741
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| Compound Synonyms | (-)-thaicanine, (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-4-ol, (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-4-ol, CHEMBL465823, 102828-06-8 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKDHRRPIIGEUGN-INIZCTEOSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.2 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.632 |
| Compound Name | (-)-Thaicanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.022173488888889 |
| Inchi | InChI=1S/C21H25NO5/c1-24-17-6-5-12-9-16-14-10-18(25-2)21(27-4)19(23)13(14)7-8-22(16)11-15(12)20(17)26-3/h5-6,10,16,23H,7-9,11H2,1-4H3/t16-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=CC(=C(C(=C4CCN3C2)O)OC)OC)C=C1)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all