Edulitine
PubChem CID: 826073
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | edulitine, 4,8-dimethoxy-1H-quinolin-2-one, Robustinin, 4,8-dimethoxy-2(1H)-quinolinone, 15272-24-9, Robustinine, 4,8-dimethoxy-2-quinolone, 4,8-Dimethoxy-2-quinolinol, 4,8-dimethoxyquinolin-2-ol, Edulitin, 4,8-dimethoxy-1,2-dihydroquinolin-2-one, Oprea1_605516, CHEMBL256497, SCHEMBL3188973, CHEBI:179419, 94P4B8V4G4, DTXSID901304353, 4,8-Dimethoxyquinolin-2(1H)-one, BDBM50486606, 2(1H)-Quinolinone, 4,8-dimethoxy-, AE-562/12222659 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COcccccc6[nH]c=O)cc6OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2N1 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P22303 |
| Iupac Name | 4,8-dimethoxy-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Quinolones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11NO3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2[nH]1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPPSTURWGYFXQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.66 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.432 |
| Synonyms | 4,8-Dimethoxy-2(1H)-quinolinone, Robustinin, Robustinine, 1,2,3,4,5,13-hexahydro-a,a,5,7-Tetramethyl-1,5-methanooxocino[3,2-a]carbazole-2-methanol, 9ci, 2-Heptadecyl-5,6-dihydro-4,6,6-trimethyl-4H-1,3-oxazine, edulitine |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, c[nH]c |
| Compound Name | Edulitine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.21 |
| 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 | -2.802953933333333 |
| Inchi | InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13) |
| Smiles | COC1=CC=CC2=C1NC(=O)C=C2OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroquinolones |
| 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 Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all