Simulenoline
PubChem CID: 5321316
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| Compound Synonyms | Simulenoline, 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one, 2-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one, 2-((E)-4-hydroxy-4-methylpent-2-enyl)-2,6-dimethylpyrano(3,2-c)quinolin-5-one, 2-((2E)-4-hydroxy-4-methylpent-2-en-1-yl)-2,6-dimethyl-2H,5H,6H-pyrano(3,2-c)quinolin-5-one |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QEKDXAXUTISDJG-YRNVUSSQSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.67 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.928 |
| Compound Name | Simulenoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.538262933333334 |
| Inchi | InChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+ |
| Smiles | CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients