ALPHA-ISOMETHYLIONYL ACETATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ALPHA-ISOMETHYLIONYL ACETATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68555-61-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6437467 |
| IUPAC Name | [(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate |
| InChI | InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+ |
| InChI Key | TYUPZTIJMKMYHL-ZRDIBKRKSA-N |
| Canonical SMILES | CC1=CCCC(C1C=C(C)C(C)OC(=O)C)(C)C |
| Molecular Formula | C16H26O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 250.382 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 375.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 x S g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A A A A A g A B A I A I Q A C E A A A g A A I I A 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 | 26.3 |
| Monoisotopic Mass | 250.193 |
| Exact Mass | 250.193 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9501 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7579 |
| P-glycoprotein Substrate | Non-substrate | 0.5749 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5548 |
| Non-inhibitor | 0.6271 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8355 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6699 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8517 |
| CYP450 2D6 Substrate | Non-substrate | 0.8987 |
| CYP450 3A4 Substrate | Substrate | 0.6630 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7660 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8535 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9181 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6343 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8852 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6415 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9525 |
| Non-inhibitor | 0.9254 | |
| AMES Toxicity | Non AMES toxic | 0.9509 |
| Carcinogens | Non-carcinogens | 0.6451 |
| Fish Toxicity | High FHMT | 0.8135 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6973 |
| Honey Bee Toxicity | High HBT | 0.8851 |
| Biodegradation | Ready biodegradable | 0.7967 |
| Acute Oral Toxicity | III | 0.7779 |
| Carcinogenicity (Three-class) | Non-required | 0.4833 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0026 | LogS |
| Caco-2 Permeability | 1.7734 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6136 | LD50, mol/kg |
| Fish Toxicity | 0.9447 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3554 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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