1,2-Dimethoxy-13-methyl[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID: 101673185
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| Compound Synonyms | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 1,2-Dimethoxy-13-methyl[1,3]benzodioxolo[5,6-c]phenanthridine, 154490-59-2, 1,2-Dimethoxy-13-methyl(1,3)benzodioxolo(5,6-c)phenanthridine, CHEBI:175414, DTXSID601179989, 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9CI |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Description | Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Xlogp | 4.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Molecular Formula | C21H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYDZPRHXTQYOIW-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -7.112 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.793 |
| Synonyms | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9CI |
| Substituent Name | Phenanthridine, Naphthalene, Isoquinoline, Benzodioxole, Anisole, Methylpyridine, Alkyl aryl ether, Benzenoid, Pyridine, Heteroaromatic compound, Oxacycle, Azacycle, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Compound Name | 1,2-Dimethoxy-13-methyl[1,3]benzodioxolo[5,6-c]phenanthridine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.429501692307692 |
| Inchi | InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3 |
| Smiles | CC1=C2C(=C3C=CC4=CC5=C(C=C4C3=N1)OCO5)C=CC(=C2OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Deserti (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aglaia Pyramidata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Asclepias Subulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eutrochium Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Inula Salsoloides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Jacobaea Cannabifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Passiflora Morifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Schrebera Swietenoides (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Senecio Gilliesi (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Solanum Spirale (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients