(2A,4aa,8a)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one (CED0168178)

Record Information
Version1.0
Creation Date2026-04-05 19:51:18 UTC
Update Date2026-08-19 12:40:22 UTC
SynCED IDCED0168178
Secondary Accession Numbers
  • CHEM107713
Identification
Common Name(2A,4aa,8a)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one
ClassSmall Molecule
Description
(2A,4aa,8a)-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This lipid-like molecule has the formula C15H24O and an average molecular weight of 220.35 g/mol.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H24O
Average Molecular Mass220.350 g/mol
Monoisotopic Mass220.183 g/mol
CAS Registry Number29461-14-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3
InChI KeyVCOCESNMLNDPLX-BTXGZQJSSA-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
8914.0 Log mg/kg [5000:16000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-4P28471Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.231 Low confidence
Statistical Significance
6.00e-04
Supporting Reference Compounds
1
E-value
4.67095
Androgen receptor structureClick to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0182
Supporting Reference Compounds
73
E-value
141.686
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
33
E-value
40.8708
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0041
Supporting Reference Compounds
21
E-value
31.6068
Click to view 3D structureSex hormone-binding globulinP08689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
2
E-value
13.0787
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0058
Supporting Reference Compounds
40
E-value
45.2304
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0427
Supporting Reference Compounds
54
E-value
332.494
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.226 Low confidence
Statistical Significance
0.1074
Supporting Reference Compounds
119
E-value
835.867
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.235 Low confidence
Statistical Significance
0.0879
Supporting Reference Compounds
127
E-value
683.983
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0908
Supporting Reference Compounds
154
E-value
707.26
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.226 Low confidence
Statistical Significance
0.1348
Supporting Reference Compounds
146
E-value
1049.41
Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform structureClick to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.22 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0513
Supporting Reference Compounds
74
E-value
399.678
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.222 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
2
E-value
23.4326
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0649
Supporting Reference Compounds
49
E-value
504.93
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.222 Low confidence
Statistical Significance
0.2392
Supporting Reference Compounds
201
E-value
1862.0
Androgen receptor structureClick to view 3D structureAndrogen receptorP19091Mus musculusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0187
Supporting Reference Compounds
19
E-value
145.812
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.222 Low confidence
Statistical Significance
0.3891
Supporting Reference Compounds
174
E-value
3029.04
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.21 Low confidence
Statistical Significance
0.1773
Supporting Reference Compounds
76
E-value
1380.19
Ferritin heavy chain structureClick to view 3D structureFerritin heavy chainP02794HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.196 Low confidence
Statistical Significance
1.50e-04
Supporting Reference Compounds
1
E-value
1.16774
3-oxo-5-alpha-steroid 4-dehydrogenase 2 structureClick to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 2P31213HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.218 Low confidence
Statistical Significance
0.0143
Supporting Reference Compounds
19
E-value
111.091
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.21 Low confidence
Statistical Significance
0.0346
Supporting Reference Compounds
32
E-value
269.358
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.217 Low confidence
Statistical Significance
0.8333
Supporting Reference Compounds
593
E-value
6487.56
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.197 Low confidence
Statistical Significance
0.1383
Supporting Reference Compounds
69
E-value
1076.97
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.203 Low confidence
Statistical Significance
0.9653
Supporting Reference Compounds
1245
E-value
7515.17
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available