3-(2-Furyl)-2-phenylprop-2-enal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-(2-Furyl)-2-phenylprop-2-enal |
| CAS number | 65545-81-5 |
| COE number | 11928 |
| JECFA number | 1502 |
| Flavouring type | substances |
| FL No. | 13.137 |
| 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 | 6435876 |
| IUPAC Name | (E)-3-(furan-2-yl)-2-phenylprop-2-enal |
| InChI | InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9- |
| InChI Key | JPESOGFYFXAURP-XFXZXTDPSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=CC2=CC=CO2)C=O |
| Molecular Formula | C13H10O2 |
| Wikipedia | 2-phenyl-3-(2-furyl)prop-2-enal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 239.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w A A A G g A A A A A A D A S g m A I w B I A A B E C I A q h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C O S C k w B E I q Y e I i I C 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 | 30.2 |
| Monoisotopic Mass | 198.068 |
| Exact Mass | 198.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9532 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7528 |
| P-glycoprotein Substrate | Non-substrate | 0.7479 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7551 |
| Non-inhibitor | 0.8615 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7941 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4380 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8386 |
| CYP450 2D6 Substrate | Non-substrate | 0.9273 |
| CYP450 3A4 Substrate | Non-substrate | 0.7474 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5661 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8243 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5952 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9231 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8360 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8223 |
| Non-inhibitor | 0.9631 | |
| AMES Toxicity | Non AMES toxic | 0.9202 |
| Carcinogens | Non-carcinogens | 0.7726 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9939 |
| Honey Bee Toxicity | High HBT | 0.8168 |
| Biodegradation | Ready biodegradable | 0.8987 |
| Acute Oral Toxicity | III | 0.8866 |
| Carcinogenicity (Three-class) | Warning | 0.4216 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5225 | LogS |
| Caco-2 Permeability | 1.8842 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1327 | LD50, mol/kg |
| Fish Toxicity | 0.3466 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3954 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylacetaldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylacetaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylacetaldehyde - Styrene - Heteroaromatic compound - Furan - Enal - Alpha,beta-unsaturated aldehyde - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. |
From ClassyFire