[(2r,3s,4s,4as,7r,8r,8ar)-4-formyl-4-[(2r)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1h-naphthalen-2-yl] acetate (CED0283858)

Record Information

Version

1.0

Creation Date

2026-08-30 14:44:56 UTC

Update Date

2026-08-30 14:44:56 UTC

Accession Number

CHEM329267

Identification

Common Name

[(2r,3s,4s,4as,7r,8r,8ar)-4-formyl-4-[(2r)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1h-naphthalen-2-yl] acetate

Class

Small Molecule

Description

[(2r,3s,4s,4as,7r,8r,8ar)-4-formyl-4-[(2r)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1h-naphthalen-2-yl] acetate is a chemical compound with the molecular formula C22H32O7 and an average molecular weight of 408.50 g/mol. This substance has been identified in or released from three recorded sources within the category of household cleaning and consumer products, specifically including other smoking requisites, pipe accessories, and non electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₇

Average Molecular Mass

Not Available

Monoisotopic Mass

408.215 g/mol

CAS Registry Number

10118-56-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1C(CC2(C(C1(CC(C3=COC=C3)O)C=O)CCC(C2(C)O)O)C)OC(=O)C

InChI Identifier

InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1

InChI Key

ZOWKQQIGQBVKSV-BZLLESMPSA-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

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
111.0	Log mg/kg	[60:200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available

Pathways

0 pathways

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	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	3224.51
Click to view 3D structure	Tubulin--tyrosine ligase	Q8NG68	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	2695.53
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	901.572
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 D3	P61077	Humans	Predicted (SEA)	5.60514
Click to view 3D structure	Glycogen [starch] synthase, liver	P54840	Humans	Predicted (SEA)	11.1324
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P43428	Rattus norvegicus	Predicted (SEA)	11.1324
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	3957.23
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	4.35956
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	1508.25
Click to view 3D structure	Adenylate cyclase type 1	P19754	Bos taurus	Predicted (SEA)	1.24559
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	754.359
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	386.366
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1947.09
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	6652.06
Click to view 3D structure	4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5	Q11128	Humans	Predicted (SEA)	3.50322
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	8.09632
Click to view 3D structure	Solute carrier family 2, facilitated glucose transporter member 1	P11166	Humans	Predicted (SEA)	2278.8
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	Q9R1A7	Rattus norvegicus	Predicted (SEA)	9.809
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	5118.9
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7371.93
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	4696.96
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	863.504
Click to view 3D structure	Growth hormone-releasing hormone receptor	Q02643	Humans	Predicted (SEA)	9.03051
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7216.78