TETRAHYDROFURFURYL CINNAMATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TETRAHYDROFURFURYL CINNAMATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 65505-25-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6232217 |
| IUPAC Name | oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate |
| InChI | InChI=1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+ |
| InChI Key | QCMSQCLNALBZOD-CMDGGOBGSA-N |
| Canonical SMILES | C1CC(OC1)COC(=O)C=CC2=CC=CC=C2 |
| Molecular Formula | C14H16O3 |
| Wikipedia | tetrahydrofurfuryl cinnamate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 232.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 267.0 |
| 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 S 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 B S g m A I w 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 J J C K A M R C C M A A k g A A K q Y e A o A g O 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 | 35.5 |
| Monoisotopic Mass | 232.11 |
| Exact Mass | 232.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9713 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.5948 |
| P-glycoprotein Substrate | Non-substrate | 0.6728 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6879 |
| Inhibitor | 0.6268 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6577 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5684 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8393 |
| CYP450 2D6 Substrate | Non-substrate | 0.8725 |
| CYP450 3A4 Substrate | Non-substrate | 0.7145 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5921 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6074 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9126 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6850 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9427 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7451 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8199 |
| Non-inhibitor | 0.8798 | |
| AMES Toxicity | Non AMES toxic | 0.6803 |
| Carcinogens | Non-carcinogens | 0.8772 |
| Fish Toxicity | High FHMT | 0.9397 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.7214 |
| Biodegradation | Ready biodegradable | 0.5671 |
| Acute Oral Toxicity | III | 0.7991 |
| Carcinogenicity (Three-class) | Non-required | 0.5263 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3587 | LogS |
| Caco-2 Permeability | 1.0815 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1599 | LD50, mol/kg |
| Fish Toxicity | 0.8602 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8533 | 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 heteromonocyclic compounds |
| Substituents | Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Tetrahydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic 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