alpha-IONONE
PubChem CID: 5282108
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ALPHA-IONONE, 127-41-3, (E)-alpha-Ionone, Iraldeine, a-ionone, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-, 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, alpha-Ionon, (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, Ionone, alpha-, trans-alpha-Ionone, alpha-(E)-ionone, Irisone, alpha-Ionone (natural), FEMA No. 2594, alpha-Cyclocitrylideneacetone, Cyclocitrylideneacetone, alpha-, (+-)-trans-alpha-Ionone, (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, EINECS 204-841-6, EINECS 250-293-6, UNII-I9V075M61R, 6901-97-9, DTXSID0035160, CHEBI:32319, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-, I9V075M61R, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, a-Ionone (>90%), EINECS 230-010-2, MFCD00001565, NSC 34560, (5E)-IONONE, .alpha.-Cyclocitrylideneacetone, AI3-16056, DTXCID8015160, HSDB 8268, .alpha.-Ionone, (E)-(1)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, NSC34560, 31798-12-6, beta-lonone, (E)-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE, beta-lonone (natural), alpha-Jonone, alpha -ionone, EINECS 232-396-8, EINECS 238-362-9, EINECS 250-812-6, IONONE, ALPHA, alpha-Ionone, >=90%, UNII-QP734LIN1K, (+/-)-alpha-IONONE, ALPHA-IONONE [FCC], QP734LIN1K, (E)-.ALPHA.-IONONE, alpha-Ionone (>90per cent), SCHEMBL112670, .ALPHA.-IONONE [MI], CHEMBL472877, .ALPHA.-IONONE [FHFI], alpha-Ionone, natural, >=86%, alpha-Ionone, analytical standard, (+/-)-.ALPHA.-IONONE, (-)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, HY-N8847, Tox21_301173, alpha-Ionone, technical grade, 90%, NSC-34560, STL570068, AKOS000120391, AKOS016843502, (+/-)-TRANS-.ALPHA.-IONONE, DS-3418, FI24634, alpha-Ionone, technical, >=90% (GC), NCGC00164008-01, NCGC00164008-02, NCGC00255071-01, CAS-127-41-3, CS-0149165, I0076, NS00012649, EN300-20383, 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one, Q27114869, (e)-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-on, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-(.+/-.)-, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)3-buten-2-one, (5E)-Ionone, (E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, 204-841-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-), Megastigmanes |
| Deep Smiles | CC=O)/C=C/CC=CCCC6C)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Alpha-ionone, also known as (E)-α-ionone or alpha-cyclocitrylideneacetone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Alpha-ionone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-ionone is a sweet, floral, and fruity tasting compound and can be found in a number of food items such as tea, wild carrot, wild celery, and ginkgo nuts, which makes alpha-ionone a potential biomarker for the consumption of these food products. Alpha-ionone can be found primarily in saliva. Alpha-ionone exists in all eukaryotes, ranging from yeast to humans. Alpha-ionone is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8NHB7, Q8MK44, Q9BGL2 |
| Iupac Name | (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZFLPKAIBPNNCA-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.816 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.938 |
| Synonyms | (±)-alpha-Ionone, (±)-trans-alpha-Ionone, (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, (5E)-Ionone, (E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (E)-alpha-Ionone, &alpha, -ionone, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-, a-Ionone, Alpha-ionone, FEMA 2594, Ionone, alpha-, trans-alpha-Ionone, (e)-alpha-Ionone, alpha-(e)-Ionone, alpha-Cyclocitrylideneacetone, alpha-Ionon, (e)-a-Ionone, (e)-Α-ionone, a-(e)-Ionone, Α-(e)-ionone, a-Cyclocitrylideneacetone, Α-cyclocitrylideneacetone, a-Ionon, Α-ionon, trans-a-Ionone, trans-Α-ionone, Α-ionone, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ON, alpha-Ionone, (e)-isomer, alpha-Ionone, (e)-(+-)-isomer, alpha-Ionone, (+)-iosmer, (e)-a-ionone, alpha ionone, alpha- ionone, alpha-ionone, alpha-ionone*, beta-lonone, ionone, alpha-, α- ionone, α- lonone*, α-(e)-ionone, α-ionone, α-ionones |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC=C(C)C |
| Compound Name | alpha-IONONE |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3257723999999995 |
| Inchi | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ |
| Smiles | CC1=CCCC(C1/C=C/C(=O)C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Farnesiana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Anisochilus Carnosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643332 - 3. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.1016/j.bse.2011.12.017 - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aster Molliusculus (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014 - 7. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:ISBN:9788172362089 - 8. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409655 - 10. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698069 - 11. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 13. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643650 - 14. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.985734 - 15. Outgoing r'ship
FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792 - 16. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792 - 17. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788171360536 - 18. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference:ISBN:9770972795006 - 19. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 22. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Reference:ISBN:9788172362300 - 24. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536 - 25. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643486 - 26. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 27. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699966 - 28. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 30. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9770972795006 - 31. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 32. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1773 - 33. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199603)11:2<117::aid-ffj556>3.0.co;2-o - 34. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15689028 - 35. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 36. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Pourouma Guianensis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<233::aid-ffj813>3.0.co;2-l - 38. Outgoing r'ship
FOUND_INto/from Rosa Banksiae (Plant) Rel Props:Reference:ISBN:9788185042114 - 39. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 40. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788172361792 - 41. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Reference:ISBN:9788185042053 - 42. Outgoing r'ship
FOUND_INto/from Sphaeranthus Senegalensis (Plant) Rel Props:Reference:ISBN:9788172361792 - 43. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608 - 44. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 45. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199603)11:2<123::aid-ffj555>3.0.co;2-1 - 46. Outgoing r'ship
FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730010204 - 47. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 49. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1744 - 50. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643390 - 51. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492 - 52. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all