Simulanoquinoline
PubChem CID: 5321314
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| Compound Synonyms | Simulanoquinoline, 155416-22-1, CHEMBL504077, CHEBI:172774, DTXSID201099642, 2-[(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one, 5H-Pyrano[3,2-c]quinolin-5-one, 2-[(12,13-dihydro-1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methyl]-2,6-dihydro-7-methoxy-2,6-dimethyl- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | NUVWARFQHKLGOS-UHFFFAOYSA-N |
| Fcsp3 | 0.2702702702702703 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Compound Name | Simulanoquinoline |
| Description | Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). Simulanoquinoline is found in herbs and spices and fruits. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.237 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 618.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.671814069565219 |
| Inchi | InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)CC4C5=C(C=CC(=C5OC)OC)C6=C(N4C)C7=CC8=C(C=C7C=C6)OCO8 |
| Xlogp | 6.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H34N2O7 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients