Allixin
PubChem CID: 86374
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| Compound Synonyms | Allixin, 125263-70-9, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one, 3-Hydroxy-6-methyl-5-methoxy-2-pentyl-4H-pyran-4-one, 851A356OPF, UNII-851A356OPF, 4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-, starbld0002421, LS-127455, SCHEMBL1229111, DTXSID00154719, CHEBI:172466, EX-A5173, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-pyran-4-one, Q4732945, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CI, InChI=1/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | CCCCCcocC)cc=O)c6O)))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Pyrans |
| Description | Constituent of garlic (Allium sativum). Potential nutriceutical. Allixin is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one |
| Prediction Hob | 1.0 |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyranones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O4 |
| Scaffold Graph Node Bond Level | O=c1ccocc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHRPDNHRQKOLGN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.183 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.257 |
| Synonyms | 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CI, 4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9ci, Allixin, allixin, allixin[3-hydroxy-5-methoxy-6-methyl-2-penthyl-4h-pyran-4-one] |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Allixin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8707863999999996 |
| Inchi | InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3 |
| Smiles | CCCCCC1=C(C(=O)C(=C(O1)C)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranones and derivatives |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all