Edulinine
PubChem CID: 161570
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| Compound Synonyms | Edulinine, 27495-36-9, 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one, DTXSID10950183, 3-(2,3-Dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2(1H)-one, 2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-, (R)-, 2(1H)-Quinolinone, 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COccC[C@H]CO)C)C))O)))c=O)ncc6cccc6))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2N1 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2[nH]1 |
| Inchi Key | NHNXJYYEQLVCAZ-CYBMUJFWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | edulinine |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, cn(c)C |
| Compound Name | Edulinine |
| Exact Mass | 291.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1 |
| Smiles | CC(C)([C@@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
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