[3R-(3a,3aß,7ß,8aa)]-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene (CED0184460)

Record Information
Version1.0
Creation Date2026-04-04 19:17:26 UTC
Update Date2026-05-21 14:45:59 UTC
Accession NumberCHEM079076
Identification
Common Name[3R-(3a,3aß,7ß,8aa)]-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene
ClassSmall Molecule
Description
[3R-(3a,3aß,7ß,8aa)]-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C15H24 and an average molecular weight of 204.36 g/mol. It is found in or released from food, food processing and cookware, specifically including food contact materials and the preparation of wine or sparkling wine. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H24
Average Molecular Mass204.357 g/mol
Monoisotopic Mass204.188 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CCC3=C
InChI IdentifierInChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3
InChI KeyDYLPEFGBWGEFBB-UHFFFAOYSA-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
8970.0Log mg/kg[5000:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
494Food contact materialsFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Ferritin heavy chain structureClick to view 3D structureFerritin heavy chainP02794HumansPredicted (SEA)0.155698
Click to view 3D structure4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5Q11128HumansPredicted (SEA)3.34752
Click to view 3D structureVitamin D3 receptorA3RGC1Sus scrofaPredicted (SEA)12.7673
Vitamin D-binding protein structureClick to view 3D structureVitamin D-binding proteinP02774HumansPredicted (SEA)12.7673
Click to view 3D structureVitamin D3 receptorO42392Gallus gallusPredicted (SEA)12.2223
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)2102.63
Click to view 3D structureVitamin D3 receptor AQ9PTN2Danio rerioPredicted (SEA)11.7552
Click to view 3D structureVitamin D3 receptorQ28037Bos taurusPredicted (SEA)11.9109
Click to view 3D structureVitamin D3 receptorP13053Rattus norvegicusPredicted (SEA)13.3901
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansPredicted (SEA)2254.82
FUN14 domain-containing protein 1 structureClick to view 3D structureFUN14 domain-containing protein 1Q8IVP5HumansPredicted (SEA)15.1027
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4438.26
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)5029.14
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)2206.4
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)3304.78
Click to view 3D structureAcidic phospholipase A2 2P15445Naja najaPredicted (SEA)6.85073
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)200.695
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)2218.55
Tyrosine-protein phosphatase non-receptor type 2 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 2P17706HumansPredicted (SEA)3625.13
Click to view 3D structureHemagglutininP03438Influenza A virus (strain A/X-31 H3N2)Predicted (SEA)57.9198
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)4862.62
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)1959.31
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)6249.97
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)118.876
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)2386.86
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available