(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
PubChem CID: 46919623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMCOANUSZBGLSK-INIZCTEOSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.315 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.065 |
| Compound Name | (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.947223400000001 |
| Inchi | InChI=1S/C20H23NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all