Simulansine
PubChem CID: 5321315
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Simulansine, CHEBI:174391, DTXSID501126949, 2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one, 176520-66-4, 2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one, 5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl- |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). Simulansine is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HWFNEQJAINFFPD-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.812 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.428 |
| Synonyms | Simulansine |
| Compound Name | Simulansine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.957262133333334 |
| Inchi | InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3 |
| Smiles | CC(C)C(CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients