1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
PubChem CID: 3446460
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| Compound Synonyms | SCHEMBL2818980 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MADYLZJCRKUBIK-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.221 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.502 |
| Compound Name | 1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7699742888888896 |
| Inchi | InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3 |
| Smiles | CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients