(1S)-1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethanol
PubChem CID: 162960851
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGXGGTSECNVCSW-LAJNKCICSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -1.981 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.81 |
| Compound Name | (1S)-1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 393.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 393.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.028497662068966 |
| Inchi | InChI=1S/C23H23NO5/c1-12(25)21-20-14(7-8-17(26-3)23(20)27-4)15-6-5-13-9-18-19(29-11-28-18)10-16(13)22(15)24(21)2/h5-10,12,21,25H,11H2,1-4H3/t12-,21+/m0/s1 |
| Smiles | C[C@@H]([C@@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients