2-[(1r,3s)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (CED0033524)

Record Information

Version

1.0

Creation Date

2026-08-21 20:09:46 UTC

Update Date

2026-08-21 20:09:46 UTC

SynCED ID

CED0033524

Secondary Accession Numbers

CHEM204530

Identification

Common Name

2-[(1r,3s)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

Class

Small Molecule

Description

2-[(1r,3s)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol belongs to the cyclohexylphenols, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C21H34O2 and an average molecular weight of 318.50 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₂

Average Molecular Mass

318.500 g/mol

Monoisotopic Mass

318.256 g/mol

CAS Registry Number

70434-82-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1

InChI Key

ZWWRREXSUJTKNN-AEFFLSMTSA-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

agonist (PMC4835722 )?

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
1997.0 Log mg/kg [1100:3600]	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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs01395	Spice	Food, food processing & cookware	PMC7605022

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	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.621 Statistical Significance 0.0048 Supporting Reference Compounds 200 E-value 37.7569
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.621 Statistical Significance 0.0047 Supporting Reference Compounds 175 E-value 36.3556
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.621 Statistical Significance 0.0033 Supporting Reference Compounds 83 E-value 26.0795
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.621 Statistical Significance 0.0019 Supporting Reference Compounds 39 E-value 14.8692
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.621 Statistical Significance 0.0048 Supporting Reference Compounds 104 E-value 37.3676
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.621 Statistical Significance 0.0023 Supporting Reference Compounds 42 E-value 17.7496
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.621 Statistical Significance 0.0039 Supporting Reference Compounds 125 E-value 30.1276
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.311 Statistical Significance 0.0228 Supporting Reference Compounds 207 E-value 177.652
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.311 Statistical Significance 0.0567 Supporting Reference Compounds 528 E-value 441.716
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.323 Statistical Significance 0.0763 Supporting Reference Compounds 861 E-value 593.834
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.323 Statistical Significance 0.0702 Supporting Reference Compounds 524 E-value 546.346
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.311 Statistical Significance 0.0822 Supporting Reference Compounds 562 E-value 640.232
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.323 Statistical Significance 0.1207 Supporting Reference Compounds 1103 E-value 939.484
Click to view 3D structure	N-arachidonyl glycine receptor	Q14330	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.621 Statistical Significance 0.0032 Supporting Reference Compounds 30 E-value 25.301
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.621 Statistical Significance 0.0016 Supporting Reference Compounds 20 E-value 12.1445
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.311 Statistical Significance 0.1029 Supporting Reference Compounds 541 E-value 801.146
Click to view 3D structure	D(2) dopamine receptor	P20288	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.311 Statistical Significance 0.0192 Supporting Reference Compounds 72 E-value 149.393
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.307 Statistical Significance 0.0048 Supporting Reference Compounds 56 E-value 37.6012
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.323 Statistical Significance 0.2113 Supporting Reference Compounds 953 E-value 1644.64
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.307 Statistical Significance 0.0043 Supporting Reference Compounds 21 E-value 33.8644
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.323 Statistical Significance 0.1331 Supporting Reference Compounds 425 E-value 1036.02
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit beta-2	P47870	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	D(3) dopamine receptor	P19020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.279 Low confidence Statistical Significance 0.0866 Supporting Reference Compounds 145 E-value 674.174
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.257 Low confidence Statistical Significance 0.2325 Supporting Reference Compounds 532 E-value 1810.15
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.257 Low confidence Statistical Significance 0.2267 Supporting Reference Compounds 527 E-value 1765.0