(13R)-1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID: 92144424
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVWAKZBZWYHYCJ-JOCHJYFZSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -6.794 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.504 |
| Compound Name | (13R)-1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.082111542857143 |
| Inchi | InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3/t22-/m1/s1 |
| Smiles | CN1[C@@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC |
| Nring | 5.0 |
| 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