(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid (CED0156225)

Record Information

Version

1.0

Creation Date

2026-04-04 21:59:41 UTC

Update Date

2026-04-04 21:59:41 UTC

SynCED ID

CED0156225

Secondary Accession Numbers

CHEM082856

Identification

Common Name

(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid

Class

Small Molecule

Description

(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C17H22O3 and an average molecular weight of 274.36 g/mol. It is further classified under the superclass of lipids and lipid-like molecules.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₃

Average Molecular Mass

274.360 g/mol

Monoisotopic Mass

274.157 g/mol

CAS Registry Number

5947-49-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@@]1(CCC[C@@]2(C)[C@H]1CCC1=C2C=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)

InChI Key

VJILEYKLCDDV-OIISXLGYSA-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

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
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

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	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.364 Statistical Significance 0.0337 Supporting Reference Compounds 532 E-value 262.43
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.364 Statistical Significance 0.0384 Supporting Reference Compounds 527 E-value 299.175
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.364 Statistical Significance 0.0361 Supporting Reference Compounds 427 E-value 281.347
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.364 Statistical Significance 0.0289 Supporting Reference Compounds 186 E-value 224.829
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.345 Statistical Significance 0.0315 Supporting Reference Compounds 229 E-value 245.614
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.364 Statistical Significance 0.0315 Supporting Reference Compounds 562 E-value 245.147
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.35 Statistical Significance 0.0273 Supporting Reference Compounds 199 E-value 212.528
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.344 Statistical Significance 0.0193 Supporting Reference Compounds 229 E-value 150.015
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.344 Statistical Significance 0.0329 Supporting Reference Compounds 528 E-value 256.357
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.344 Statistical Significance 0.0027 Supporting Reference Compounds 98 E-value 20.7079
Click to view 3D structure	Nucleoside diphosphate phosphatase ENTPD5	O75356	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.328 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.344 Statistical Significance 0.0186 Supporting Reference Compounds 308 E-value 144.955
Click to view 3D structure	G_PROTEIN_RECEP_F1_2 domain-containing protein	F7HEV7	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.339 Statistical Significance 6.20e-04 Supporting Reference Compounds 3 E-value 4.82665
Click to view 3D structure	Kappa-type opioid receptor	H9FL65	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.339 Statistical Significance 6.20e-04 Supporting Reference Compounds 3 E-value 4.82665
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.379 Statistical Significance 0.0017 Supporting Reference Compounds 42 E-value 13.0787
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.338 Statistical Significance 0.0131 Supporting Reference Compounds 207 E-value 101.827
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.333 Statistical Significance 0.0198 Supporting Reference Compounds 107 E-value 154.297
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.328 Statistical Significance 0.0164 Supporting Reference Compounds 61 E-value 127.361
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.368 Statistical Significance 0.0091 Supporting Reference Compounds 201 E-value 71.232
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.368 Statistical Significance 0.008 Supporting Reference Compounds 174 E-value 62.2015
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.368 Statistical Significance 0.0375 Supporting Reference Compounds 593 E-value 291.935
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.368 Statistical Significance 0.0024 Supporting Reference Compounds 33 E-value 18.606
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.338 Statistical Significance 0.0356 Supporting Reference Compounds 166 E-value 277.143
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.338 Statistical Significance 0.0354 Supporting Reference Compounds 164 E-value 275.975
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.368 Statistical Significance 0.0037 Supporting Reference Compounds 73 E-value 28.5707