4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)BUT-2-EN-4-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)BUT-2-EN-4-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 23696-85-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5366074 |
| IUPAC Name | (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one |
| InChI | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ |
| InChI Key | POIARNZEYGURDG-FNORWQNLSA-N |
| Canonical SMILES | CC=CC(=O)C1=C(C=CCC1(C)C)C |
| Molecular Formula | C13H18O |
| Wikipedia | β-damascenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 327.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 g S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g I A B I A A Q A A A A A A g A A I g Y M I A A A P 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 | 17.1 |
| Monoisotopic Mass | 190.136 |
| Exact Mass | 190.136 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9682 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7907 |
| P-glycoprotein Substrate | Non-substrate | 0.6296 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5150 |
| Non-inhibitor | 0.8065 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8723 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4840 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8582 |
| CYP450 2D6 Substrate | Non-substrate | 0.8788 |
| CYP450 3A4 Substrate | Substrate | 0.5658 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7465 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7975 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7212 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8469 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5121 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9498 |
| Non-inhibitor | 0.9062 | |
| AMES Toxicity | Non AMES toxic | 0.9625 |
| Carcinogens | Non-carcinogens | 0.5400 |
| Fish Toxicity | High FHMT | 0.6246 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6860 |
| Honey Bee Toxicity | High HBT | 0.8567 |
| Biodegradation | Not ready biodegradable | 0.5994 |
| Acute Oral Toxicity | III | 0.7885 |
| Carcinogenicity (Three-class) | Non-required | 0.4687 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9341 | LogS |
| Caco-2 Permeability | 2.0859 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7819 | LD50, mol/kg |
| Fish Toxicity | 0.9874 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2740 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire