[S-(Z,E)]-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (CED0184202)

Record Information

Version

1.0

Creation Date

2026-04-05 19:44:24 UTC

Update Date

2026-04-05 19:44:24 UTC

Accession Number

CHEM107491

Identification

Common Name

[S-(Z,E)]-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

Class

Small Molecule

Description

[S-(Z,E)]-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This lipid-like molecule has the formula C15H20O4 and an average molecular weight of 264.32 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₄

Average Molecular Mass

264.321 g/mol

Monoisotopic Mass

264.136 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O

InChI Identifier

InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)

InChI Key

JLIDBLDQVAYHNE-UHFFFAOYSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00kk-9450000000-abcf2d1ec6535e6a4949	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f79-0920000000-b8af8276405c38ac7c47	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0uxr-0290000000-843a8e6992c3709653d5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0930000000-49a97b657458186044eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-0290000000-e1705792376e7932e630	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-2790000000-ac880c4375dc4aa9c18a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-9500000000-dbce2cecb6142397caa8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0930000000-dc67a27bb398ff743faa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0940000000-009dee4f07b7ce801e96	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0290000000-5a9c5c87e8815f3d504d	Not Available	View Spectrum

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
2153.0	Log mg/kg	[1200:3800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

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	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	11.8331
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	14.2464
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	11.5995
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	2.10193
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	4.12601
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	2.33548
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	2.33548
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P28700	Mus musculus	Predicted (SEA)	2.64687
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P62965	Mus musculus	Predicted (SEA)	0.622794
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P22935	Mus musculus	Predicted (SEA)	0.622794
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	4.35956
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	6.30579
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P40220	Gallus gallus	Predicted (SEA)	0.700643
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	5.2159
Click to view 3D structure	LanC-like protein 2	Q9NS86	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P27463	Gallus gallus	Predicted (SEA)	0.778492
Click to view 3D structure	Prosaposin	P07602	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Retinoic acid receptor RXR-alpha	Q05343	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	874.714
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	2344.97
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	3366.36
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	426.769
Click to view 3D structure	Beta-lactoglobulin	P02754	Bos taurus	Predicted (SEA)	1.16774
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	794.296