Pseudo-ionone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Pseudo-ionone |
| CAS number | 141-10-6 |
| Flavouring type | substances |
| FL No. | 07.198 |
| 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 | 1757003 |
| IUPAC Name | (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one |
| InChI | InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ |
| InChI Key | JXJIQCXXJGRKRJ-KOOBJXAQSA-N |
| Canonical SMILES | CC(=CCCC(=CC=CC(=O)C)C)C |
| Molecular Formula | C13H20O |
| Wikipedia | (3E,5E)-pseudoionone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 263.0 |
| 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 A 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 A 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 I A A I A A Q A A A A A A g A A I g Y 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 192.151 |
| Exact Mass | 192.151 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9664 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.7829 |
| P-glycoprotein Substrate | Non-substrate | 0.6193 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6215 |
| Inhibitor | 0.5397 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8516 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.7243 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8300 |
| CYP450 2D6 Substrate | Non-substrate | 0.8353 |
| CYP450 3A4 Substrate | Substrate | 0.5082 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6142 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9483 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9816 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6698 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8381 |
| Non-inhibitor | 0.8956 | |
| AMES Toxicity | Non AMES toxic | 0.9450 |
| Carcinogens | Carcinogens | 0.5778 |
| Fish Toxicity | High FHMT | 0.7421 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9001 |
| Honey Bee Toxicity | High HBT | 0.8507 |
| Biodegradation | Ready biodegradable | 0.9472 |
| Acute Oral Toxicity | III | 0.8372 |
| Carcinogenicity (Three-class) | Non-required | 0.5538 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8411 | LogS |
| Caco-2 Permeability | 1.6522 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5536 | LD50, mol/kg |
| Fish Toxicity | 1.4273 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1612 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire