4-Methoxy-3-(3-methyl-1,3-butadienyl)-2(1H)-quinolinone
PubChem CID: 131752802
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID501175796, 4-Methoxy-3-(3-methyl-1,3-butadienyl)-2(1H)-quinolinone, 4-Methoxy-3-[(1E)-3-methyl-1,3-butadien-1-yl]-2(1H)-quinolinone, 149998-56-1 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Alkaloid from roots of Zanthoxylum simulans (Szechuan pepper). Schinifoline is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOFVUVJGUULEKJ-CMDGGOBGSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.034 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.22 |
| Synonyms | 4-Methoxy-3-(3-methyl-1,3-butadienyl)-2(1H)-quinolinone, Schinifoline? |
| Compound Name | 4-Methoxy-3-(3-methyl-1,3-butadienyl)-2(1H)-quinolinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 241.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.11 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 241.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.182509111111111 |
| Inchi | InChI=1S/C15H15NO2/c1-10(2)8-9-12-14(18-3)11-6-4-5-7-13(11)16-15(12)17/h4-9H,1H2,2-3H3,(H,16,17)/b9-8+ |
| Smiles | CC(=C)/C=C/C1=C(C2=CC=CC=C2NC1=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 Hosta Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Inula Salsoloides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Jacobaea Cannabifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Passiflora Morifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Schrebera Swietenoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Senecio Gilliesi (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Spirale (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients