[2-(4-methoxyphenyl)-2-oxoethyl] (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CED0084133)

Record Information
Version1.0
Creation Date2026-08-22 09:09:56 UTC
Update Date2026-08-22 09:09:56 UTC
Accession NumberCHEM212496
Identification
Common Name[2-(4-methoxyphenyl)-2-oxoethyl] (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
ClassSmall Molecule
Description
[2-(4-methoxyphenyl)-2-oxoethyl] (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate belongs to the retinoids, a subclass of prenol lipids within the organic compounds. This compound is classified under the superclass of lipids and lipid-like molecules. It has the chemical formula C29H36O4 and an average molecular weight of 448.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H36O4
Average Molecular Mass448.600 g/mol
Monoisotopic Mass448.261 g/mol
CAS Registry Number127471-94-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C29H36O4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-28(31)33-20-27(30)24-13-15-25(32-6)16-14-24/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3/b10-7+,17-12+,21-9+,22-19-
InChI KeyYDBCQZCJDPGBBE-BVYOMHTDSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3439.0Log mg/kg[1900:6100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAldehyde dehydrogenase 1A1P27463Gallus gallusPredicted (SEA)0.155698
Prosaposin structureClick to view 3D structureProsaposinP07602HumansPredicted (SEA)0.233548
Click to view 3D structureRetinoic acid receptor alphaP11416Mus musculusPredicted (SEA)0.311397
Click to view 3D structureRetinoic acid receptor gammaP18911Mus musculusPredicted (SEA)0.233548
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP22605Mus musculusPredicted (SEA)0.233548
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)3.34752
Retinoic acid receptor gamma structureClick to view 3D structureRetinoic acid receptor gammaP13631HumansPredicted (SEA)2.10193
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP28700Mus musculusPredicted (SEA)1.16774
Cellular retinoic acid-binding protein 1 structureClick to view 3D structureCellular retinoic acid-binding protein 1P62965Mus musculusPredicted (SEA)0.233548
Click to view 3D structureCellular retinoic acid-binding protein 2P22935Mus musculusPredicted (SEA)0.233548
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)2.17978
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)3.58106
Click to view 3D structureCellular retinoic acid-binding protein 1P40220Gallus gallusPredicted (SEA)0.233548
Beta-lactoglobulin structureClick to view 3D structureBeta-lactoglobulinP02754Bos taurusPredicted (SEA)0.155698
Retinoic acid receptor RXR-gamma structureClick to view 3D structureRetinoic acid receptor RXR-gammaP48443HumansPredicted (SEA)1.79053
Retinoic acid receptor RXR-beta structureClick to view 3D structureRetinoic acid receptor RXR-betaP28702HumansPredicted (SEA)1.94623
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)20.4743
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)1.55698
Click to view 3D structureRetinoic acid receptor RXR-gammaP28705Mus musculusPredicted (SEA)1.63483
Click to view 3D structureRetinoic acid receptor RXR-betaP28704Mus musculusPredicted (SEA)1.63483
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)104.084
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)93.8083
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)274.73
Click to view 3D structureSphingolipid delta(4)-desaturase DES1Q5XIF5Rattus norvegicusPredicted (SEA)0.233548
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)15.1806
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available