TERPINYL CINNAMATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TERPINYL CINNAMATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10024-56-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6435837 |
| IUPAC Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate |
| InChI | InChI=1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+ |
| InChI Key | CKYQZYGVFMSSKH-SDNWHVSQSA-N |
| Canonical SMILES | CC1=CCC(CC1)C(C)(C)OC(=O)C=CC2=CC=CC=C2 |
| Molecular Formula | C19H24O2 |
| Wikipedia | terpinyl cinnamate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.399 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 411.0 |
| 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 w Q A A A A A A A A A A B A A A A G g A A A A A A D U S A m A A y C I A A B A C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A M R C C M A A k g A A I q Y e A w E A O 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 | 284.178 |
| Exact Mass | 284.178 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9312 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7574 |
| P-glycoprotein Substrate | Substrate | 0.6091 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6093 |
| Inhibitor | 0.8444 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7458 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6344 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8177 |
| CYP450 2D6 Substrate | Non-substrate | 0.9122 |
| CYP450 3A4 Substrate | Substrate | 0.6787 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8202 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5522 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8866 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8198 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8054 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5493 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9245 |
| Non-inhibitor | 0.6883 | |
| AMES Toxicity | Non AMES toxic | 0.9539 |
| Carcinogens | Non-carcinogens | 0.6601 |
| Fish Toxicity | High FHMT | 0.9944 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9976 |
| Honey Bee Toxicity | High HBT | 0.8394 |
| Biodegradation | Not ready biodegradable | 0.5385 |
| Acute Oral Toxicity | III | 0.8001 |
| Carcinogenicity (Three-class) | Non-required | 0.5326 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.3606 | LogS |
| Caco-2 Permeability | 1.6364 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7780 | LD50, mol/kg |
| Fish Toxicity | -0.2781 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1492 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - Aromatic monoterpenoid - P-menthane monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
From ClassyFire