[1R-(1a,4aa,5a,8aß)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acid (CED0141436)

Record Information

Version

1.0

Creation Date

2026-04-04 20:11:35 UTC

Update Date

2026-04-04 20:11:35 UTC

SynCED ID

CED0141436

Secondary Accession Numbers

CHEM080777

Identification

Common Name

[1R-(1a,4aa,5a,8aß)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acid

Class

Small Molecule

Description

[1R-(1a,4aa,5a,8aß)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acid belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C20H28O3 and an average molecular weight of 316.44 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

C₂₀H₂₈O₃

Average Molecular Mass

316.441 g/mol

Monoisotopic Mass

316.204 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC12CCCC(C)(C1CCC(=C)C2CCC1=COC=C1)C(O)=O

InChI Identifier

InChI=1/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)

InChI Key

ZQHJXKYYELWEOK-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
785.0 Log mg/kg [440:1400]	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
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
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	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.348 Statistical Significance 0.0442 Supporting Reference Compounds 197 E-value 344.016
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.348 Statistical Significance 0.1781 Supporting Reference Compounds 284 E-value 1386.49
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.348 Statistical Significance 0.0324 Supporting Reference Compounds 60 E-value 252.154
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.236 Low confidence Statistical Significance 0.409 Supporting Reference Compounds 532 E-value 3183.88
Click to view 3D structure	Nucleoside diphosphate phosphatase ENTPD5	O75356	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.10836
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.312 Statistical Significance 0.1148 Supporting Reference Compounds 94 E-value 894.098
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.259 Low confidence Statistical Significance 0.1217 Supporting Reference Compounds 147 E-value 947.191
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.321 Statistical Significance 0.3452 Supporting Reference Compounds 310 E-value 2687.67
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	Q5TKS0	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.239 Low confidence Statistical Significance 0.1819 Supporting Reference Compounds 203 E-value 1415.92
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.236 Low confidence Statistical Significance 0.1175 Supporting Reference Compounds 166 E-value 914.806
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.257 Low confidence Statistical Significance 0.8763 Supporting Reference Compounds 1538 E-value 6821.93
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.236 Low confidence Statistical Significance 0.1909 Supporting Reference Compounds 229 E-value 1485.99
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.228 Low confidence Statistical Significance 0.5162 Supporting Reference Compounds 527 E-value 4018.27
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.228 Low confidence Statistical Significance 0.4289 Supporting Reference Compounds 427 E-value 3339.26
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.222 Low confidence Statistical Significance 0.0308 Supporting Reference Compounds 18 E-value 239.62
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 7.80e-04 Supporting Reference Compounds 1 E-value 6.07224
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.278 Low confidence Statistical Significance 0.1087 Supporting Reference Compounds 107 E-value 845.91
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.321 Statistical Significance 0.3207 Supporting Reference Compounds 209 E-value 2496.31
Click to view 3D structure	Tubulin--tyrosine ligase	Q8NG68	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.257 Low confidence Statistical Significance 0.8875 Supporting Reference Compounds 1245 E-value 6908.96
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.321 Statistical Significance 0.416 Supporting Reference Compounds 256 E-value 3238.53
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.348 Statistical Significance 0.0505 Supporting Reference Compounds 50 E-value 393.216
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.239 Low confidence Statistical Significance 0.3591 Supporting Reference Compounds 297 E-value 2795.64
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.23 Low confidence Statistical Significance 0.1195 Supporting Reference Compounds 66 E-value 930.143