(-)-Tetrahydrostephabine
PubChem CID: 44584402
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| Compound Synonyms | (-)-tetrahydrostephabine, (13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-1-ol, (13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol, CHEMBL516695, 109063-88-9 |
|---|---|
| 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)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ONWMFADVKAKDCA-HNNXBMFYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.479 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.817 |
| Compound Name | (-)-Tetrahydrostephabine |
| 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/c1-24-16-9-13-7-15-19-12(8-18(26-3)21(27-4)20(19)23)5-6-22(15)11-14(13)10-17(16)25-2/h8-10,15,23H,5-7,11H2,1-4H3/t15-/m0/s1 |
| Smiles | COC1=C(C(=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)O)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