[(1r,4ar,8r,8as)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1h-naphthalen-1-yl] (e)-3-(4-methoxyphenyl)prop-2-enoate (CED0185858)

Record Information

Version

1.0

Creation Date

2026-08-22 05:18:19 UTC

Update Date

2026-08-22 05:18:19 UTC

SynCED ID

CED0185858

Secondary Accession Numbers

CHEM209895

Identification

Common Name

[(1r,4ar,8r,8as)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1h-naphthalen-1-yl] (e)-3-(4-methoxyphenyl)prop-2-enoate

Class

Small Molecule

Description

[(1r,4ar,8r,8as)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1h-naphthalen-1-yl] (e)-3-(4-methoxyphenyl)prop-2-enoate belongs to the cinnamic acid esters, a subclass of cinnamic acids and derivatives within the organic compounds. This compound has the chemical formula C25H30O6 and an average molecular weight of 426.50 g/mol. It is categorized within the superclass of phenylpropanoids and polyketides. Regarding its occurrence, it has been found in or released from one recorded source: household cleaning and consumer products, specifically other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Molecular Mass

426.500 g/mol

Monoisotopic Mass

426.204 g/mol

CAS Registry Number

352311-05-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C25H30O6/c1-23(2)13-12-21(24(3)20(16-27)18(15-26)11-14-25(23,24)29)31-22(28)10-7-17-5-8-19(30-4)9-6-17/h5-11,15-16,20-21,29H,12-14H2,1-4H3/b10-7+/t20-,21+,24-,25+/m0/s1

InChI Key

ZQYOVSWUNPPKMW-OVKSSVTDSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1296.0 Log mg/kg [730:2300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	Not Available
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000580	Manufacture 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 processing	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.309 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.574 Statistical Significance 0.1422 Supporting Reference Compounds 1498 E-value 1106.78
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.35 Statistical Significance 0.0353 Supporting Reference Compounds 315 E-value 275.041
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.323 Statistical Significance 0.0119 Supporting Reference Compounds 88 E-value 92.7184
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.35 Statistical Significance 0.006 Supporting Reference Compounds 29 E-value 46.7874
Click to view 3D structure	Glycogen [starch] synthase, liver	P54840	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P43428	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.333 Statistical Significance 0.0363 Supporting Reference Compounds 126 E-value 282.437
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.574 Statistical Significance 0.0496 Supporting Reference Compounds 343 E-value 386.444
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.318 Statistical Significance 0.0228 Supporting Reference Compounds 109 E-value 177.341
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.28 Low confidence Statistical Significance 0.0156 Supporting Reference Compounds 84 E-value 121.211
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.323 Statistical Significance 0.0141 Supporting Reference Compounds 77 E-value 109.845
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.28 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 49 E-value 86.8797
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.35 Statistical Significance 0.1954 Supporting Reference Compounds 553 E-value 1521.17
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 1	Q2TV84	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 1 E-value 90.0715
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.323 Statistical Significance 0.4082 Supporting Reference Compounds 1130 E-value 3177.81
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.35 Statistical Significance 0.231 Supporting Reference Compounds 497 E-value 1798.24
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.266 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 19 E-value 50.057
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.262 Low confidence Statistical Significance 0.134 Supporting Reference Compounds 372 E-value 1043.41
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.262 Low confidence Statistical Significance 0.0845 Supporting Reference Compounds 242 E-value 658.215
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.35 Statistical Significance 0.1447 Supporting Reference Compounds 257 E-value 1126.87
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.35 Statistical Significance 0.1711 Supporting Reference Compounds 307 E-value 1332.31
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.28 Low confidence Statistical Significance 0.0159 Supporting Reference Compounds 70 E-value 123.702
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.267 Low confidence Statistical Significance 0.0647 Supporting Reference Compounds 182 E-value 503.373
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.267 Low confidence Statistical Significance 0.0561 Supporting Reference Compounds 104 E-value 436.734