(1s,2s,3s,5s,8r,11r,12s)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione (CED0273131)

Record Information

Version

1.0

Creation Date

2026-08-29 22:30:15 UTC

Update Date

2026-08-29 22:30:15 UTC

SynCED ID

CED0273131

Secondary Accession Numbers

CHEM318317

Identification

Common Name

(1s,2s,3s,5s,8r,11r,12s)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Class

Small Molecule

Description

(1s,2s,3s,5s,8r,11r,12s)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione is a compound with the formula C20H22O6. It has an average molecular weight of 358.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Mass

Not Available

Monoisotopic Mass

358.142 g/mol

CAS Registry Number

546-97-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

InChI Identifier

InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14-,15-,18+,19+,20+/m0/s1

InChI Key

AALLCALQGXXWNA-DURQJQQASA-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
219.0 Log mg/kg [120:390]	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
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	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
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	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

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	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.2 Low confidence Statistical Significance 0.015 Supporting Reference Compounds 40 E-value 117.085
Click to view 3D structure	Tubulin--tyrosine ligase	Q8NG68	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 3.90e-04 Supporting Reference Compounds 1 E-value 3.03612
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.27 Low confidence Statistical Significance 0.2504 Supporting Reference Compounds 82 E-value 1949.5
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.2 Low confidence Statistical Significance 0.3842 Supporting Reference Compounds 197 E-value 2990.81
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.2 Low confidence Statistical Significance 0.0111 Supporting Reference Compounds 33 E-value 86.8019
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.2 Low confidence Statistical Significance 0.2257 Supporting Reference Compounds 107 E-value 1756.9
Click to view 3D structure	Orexin/Hypocretin receptor type 1	O43613	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.198 Low confidence Statistical Significance 0.4002 Supporting Reference Compounds 70 E-value 3115.29
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.27 Low confidence Statistical Significance 0.1544 Supporting Reference Compounds 51 E-value 1202.07
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.296 Low confidence Statistical Significance 0.7513 Supporting Reference Compounds 310 E-value 5848.89
Click to view 3D structure	FUN14 domain-containing protein 1	Q8IVP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.4438
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.455 Applicability Domain 0.473 Statistical Significance 0.0136 Supporting Reference Compounds 532 E-value 105.797
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.455 Statistical Significance 0.0262 Supporting Reference Compounds 166 E-value 203.965
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.455 Statistical Significance 0.0377 Supporting Reference Compounds 527 E-value 293.725
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.455 Statistical Significance 0.035 Supporting Reference Compounds 427 E-value 272.317
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.455 Statistical Significance 0.0323 Supporting Reference Compounds 229 E-value 251.219
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.455 Statistical Significance 0.0217 Supporting Reference Compounds 61 E-value 168.621
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.473 Statistical Significance 0.033 Supporting Reference Compounds 66 E-value 256.902
Click to view 3D structure	E3 ubiquitin-protein ligase ZFP91	Q96JP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.272 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.455 Statistical Significance 0.0867 Supporting Reference Compounds 199 E-value 675.031
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.272 Low confidence Statistical Significance 0.2507 Supporting Reference Compounds 146 E-value 1951.84
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.272 Low confidence Statistical Significance 0.9365 Supporting Reference Compounds 1538 E-value 7290.74
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.2 Low confidence Statistical Significance 0.325 Supporting Reference Compounds 154 E-value 2530.1
Click to view 3D structure	Ecdysone receptor	P34021	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.213 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 9.809
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.2 Low confidence Statistical Significance 0.363 Supporting Reference Compounds 119 E-value 2826.08
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.2 Low confidence Statistical Significance 0.0837 Supporting Reference Compounds 73 E-value 651.676