EUGENYL ISOVALERATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | EUGENYL ISOVALERATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 61114-24-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3085213 |
| IUPAC Name | (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate |
| InChI | InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3 |
| InChI Key | PLUVLWUSXQCTNH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| Molecular Formula | C15H20O3 |
| Wikipedia | eugenol isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 248.322 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 273.0 |
| 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 A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D Q S A m A I y D o A A B A C I A i D S C A A C C A A g I A A I i A E G i I g N J j K E M R q C O i K k w B E K q A e A w L A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 248.141 |
| Exact Mass | 248.141 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.8471 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2+ | 0.8307 |
| P-glycoprotein Substrate | Non-substrate | 0.6254 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6433 |
| Non-inhibitor | 0.7776 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9026 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8507 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8128 |
| CYP450 2D6 Substrate | Non-substrate | 0.7962 |
| CYP450 3A4 Substrate | Substrate | 0.5382 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5388 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8415 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8875 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6463 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6380 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6664 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9629 |
| Non-inhibitor | 0.9568 | |
| AMES Toxicity | Non AMES toxic | 0.7351 |
| Carcinogens | Non-carcinogens | 0.7828 |
| Fish Toxicity | High FHMT | 0.9956 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9926 |
| Honey Bee Toxicity | High HBT | 0.8428 |
| Biodegradation | Not ready biodegradable | 0.6986 |
| Acute Oral Toxicity | III | 0.6854 |
| Carcinogenicity (Three-class) | Non-required | 0.5472 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6893 | LogS |
| Caco-2 Permeability | 1.3060 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1250 | LD50, mol/kg |
| Fish Toxicity | 0.1045 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3200 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire