3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one
PubChem CID: 10902387
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| Compound Synonyms | C16H21NO4, AI-899/21033014 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C16H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHNXJYYEQLVCAZ-ZDUSSCGKSA-N |
| Fcsp3 | 0.4375 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 291.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.246732352380952 |
| 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-/m0/s1 |
| Smiles | CC(C)([C@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients