beta-Ionone epoxide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | beta-Ionone epoxide |
| CAS number | 23267-57-4 |
| COE number | 11202 |
| JECFA number | 1571 |
| Flavouring type | substances |
| FL No. | 07.170 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352481 |
| IUPAC Name | (E)-4-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)but-3-en-2-one |
| InChI | InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+ |
| InChI Key | ZTJZJYUGOJYHCU-RMKNXTFCSA-N |
| Canonical SMILES | CC(=O)C=CC12C(CCCC1(O2)C)(C)C |
| Molecular Formula | C13H20O2 |
| Wikipedia | beta-ionone 5,6-epoxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.301 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 329.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A B I A A A A A A A A A A G g A A A A A A D k S A g A A C A A A A B A C I A K B S A A A A A A A g A A A I C A A A A E g A B A I A I A A C E A A E w A A I I Y O A w P A P g A A A A A A A A A A A A A Y A A D A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.6 |
| Monoisotopic Mass | 208.146 |
| Exact Mass | 208.146 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| 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+ | 0.9680 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7221 |
| P-glycoprotein Substrate | Non-substrate | 0.5393 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6286 |
| Non-inhibitor | 0.6616 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8578 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4253 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7698 |
| CYP450 2D6 Substrate | Non-substrate | 0.8297 |
| CYP450 3A4 Substrate | Substrate | 0.6568 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5224 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7368 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6092 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8446 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9163 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9624 |
| Non-inhibitor | 0.9195 | |
| AMES Toxicity | Non AMES toxic | 0.7083 |
| Carcinogens | Non-carcinogens | 0.7552 |
| Fish Toxicity | High FHMT | 0.7320 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9464 |
| Honey Bee Toxicity | High HBT | 0.8099 |
| Biodegradation | Not ready biodegradable | 0.7870 |
| Acute Oral Toxicity | III | 0.6410 |
| Carcinogenicity (Three-class) | Non-required | 0.6450 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6497 | LogS |
| Caco-2 Permeability | 1.9895 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7880 | LD50, mol/kg |
| Fish Toxicity | 1.1115 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5470 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Oxepane - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
From ClassyFire