Eduline
PubChem CID: 622180
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| Compound Synonyms | Eduline, 6878-08-6, 9CR4RV2MWM, 6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone, 6-methoxy-1-methyl-2-phenylquinolin-4-one, UNII-9CR4RV2MWM, 4(1H)-Quinolinone, 6-methoxy-1-methyl-2-phenyl-, MLS000549197, Oprea1_078715, CHEMBL1415524, GFUAPSNFZWUMBP-UHFFFAOYSA-N, HMS2342N18, SMR000113847, NS00094218, AB00471760-08, AE-562/12222922, 6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone #, 6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone, 9CI, 6-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one, 6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone (eduline) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COcccccc6)c=O)ccn6C))cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from seeds of Casimiroa edulis (Mexican apple). Eduline is found in pomes. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)NC2CCCCC12 |
| Classyfire Subclass | Phenylquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q16637, P00352, P00811, P51450, P15428, Q6W5P4, Q16236, P04637, Q96QE3, P83916, Q9UNA4, P08659, P38398, Q9NR56 |
| Iupac Name | 6-methoxy-1-methyl-2-phenylquinolin-4-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT48, NPT93, NPT94, NPT151, NPT1416 |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Phenylquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15NO2 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFUAPSNFZWUMBP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.529 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.138 |
| Synonyms | 6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone, 9CI, Eduline, O-butyrotoluidide, O-butyrotoluidine, 6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone, 9ci, O-Butyrotoluidide, O-Butyrotoluidine, eduline |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, cn(c)C |
| Compound Name | Eduline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 265.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 265.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.7484344 |
| Inchi | InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3 |
| Smiles | CN1C2=C(C=C(C=C2)OC)C(=O)C=C1C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylquinolines |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all