ALPHA-IRONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALPHA-IRONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 79-69-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5371002 |
| IUPAC Name | (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one |
| InChI | InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ |
| InChI Key | JZQOJFLIJNRDHK-CMDGGOBGSA-N |
| Canonical SMILES | CC1CC=C(C(C1(C)C)C=CC(=O)C)C |
| Molecular Formula | C14H22O |
| Wikipedia | alpha-irone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.329 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 307.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A G g A A A A A A D w S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A A A A E g A A A I A A Q A A A A A A g A A I A Y M A g A A P g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 206.167 |
| Exact Mass | 206.167 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9598 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7965 |
| P-glycoprotein Substrate | Non-substrate | 0.5609 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5706 |
| Non-inhibitor | 0.8739 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8586 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5093 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8399 |
| CYP450 2D6 Substrate | Non-substrate | 0.8718 |
| CYP450 3A4 Substrate | Substrate | 0.5436 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7487 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8469 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9242 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7140 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8407 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5239 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9583 |
| Non-inhibitor | 0.9434 | |
| AMES Toxicity | Non AMES toxic | 0.9377 |
| Carcinogens | Non-carcinogens | 0.5625 |
| Fish Toxicity | High FHMT | 0.8766 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6681 |
| Honey Bee Toxicity | High HBT | 0.8709 |
| Biodegradation | Not ready biodegradable | 0.6471 |
| Acute Oral Toxicity | III | 0.7656 |
| Carcinogenicity (Three-class) | Non-required | 0.5569 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0351 | LogS |
| Caco-2 Permeability | 2.1078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8478 | LD50, mol/kg |
| Fish Toxicity | 0.4802 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0781 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire