(+)-2,6-Dihydro-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-5H-pyrano[3,2-c]quinolin-5-one
PubChem CID: 5315426
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| Compound Synonyms | Zanthosimuline, 155416-20-9, (+)-2,6-Dihydro-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-5H-pyrano[3,2-c]quinolin-5-one, 2,6-Dimethyl-2-(4-methylpent-3-en-1-yl)-2,6-dihydro-5h-pyrano[3,2-c]quinolin-5-one, (+)-2,6-Dihydro-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-5H-pyrano(3,2-c)quinolin-5-one, CHEBI:174221, DTXSID401126310, 2,6-dimethyl-2-(4-methylpent-3-enyl)pyrano[3,2-c]quinolin-5-one, F96275, 2,6-dimethyl-2-(4-methylpent-3-en-1-yl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Description | Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). Zanthosimuline is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyl-2-(4-methylpent-3-enyl)pyrano[3,2-c]quinolin-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H23NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMCDFWKTDCXEJZ-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.742 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.268 |
| Compound Name | (+)-2,6-Dihydro-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-5H-pyrano[3,2-c]quinolin-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.485674930434783 |
| Inchi | InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3 |
| Smiles | CC(=CCCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients