(4r,4ar,7s,7ar,12bs)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CED0285581)

Record Information

Version

1.0

Creation Date

2026-08-30 17:07:10 UTC

Update Date

2026-08-30 17:07:10 UTC

SynCED ID

CED0285581

Secondary Accession Numbers

CHEM330999

Identification

Common Name

(4r,4ar,7s,7ar,12bs)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

Class

Small Molecule

Description

(4r,4ar,7s,7ar,12bs)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is a chemical compound with the formula C23H21N3O7. It has an average molecular weight of 451.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₂₁N₃O₇

Average Molecular Mass

Not Available

Monoisotopic Mass

451.138 g/mol

CAS Registry Number

58534-70-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])OC3C(C=C4)O

InChI Identifier

InChI=1S/C23H21N3O7/c1-24-9-8-23-14-4-5-17(27)22(23)33-21-19(6-2-12(20(21)23)10-15(14)24)32-18-7-3-13(25(28)29)11-16(18)26(30)31/h2-7,11,14-15,17,22,27H,8-10H2,1H3/t14-,15+,17-,22-,23-/m0/s1

InChI Key

LRGWIFMZKBJNGI-KARMISDFSA-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
8433.0 Log mg/kg [4700:15000]	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
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	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	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.51 Applicability Domain 0.594 Statistical Significance 0.0087 Supporting Reference Compounds 527 E-value 67.5731
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.474 Applicability Domain 0.594 Statistical Significance 0.0128 Supporting Reference Compounds 427 E-value 100.036
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.465 Applicability Domain 0.594 Statistical Significance 0.0107 Supporting Reference Compounds 199 E-value 83.143
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.439 Applicability Domain 0.594 Statistical Significance 0.0152 Supporting Reference Compounds 532 E-value 118.72
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.594 Statistical Significance 0.0172 Supporting Reference Compounds 229 E-value 133.745
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.594 Statistical Significance 0.0086 Supporting Reference Compounds 107 E-value 67.0282
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.594 Statistical Significance 0.0207 Supporting Reference Compounds 186 E-value 161.537
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.594 Statistical Significance 0.0208 Supporting Reference Compounds 166 E-value 161.771
Click to view 3D structure	Mas-related G-protein coupled receptor member X2	Q96LB1	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.594 Statistical Significance 0.0087 Supporting Reference Compounds 16 E-value 67.7288
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.376 Applicability Domain 0.594 Statistical Significance 0.0175 Supporting Reference Compounds 562 E-value 136.003
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.594 Statistical Significance 0.0123 Supporting Reference Compounds 61 E-value 95.4431
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.594 Statistical Significance 0.0246 Supporting Reference Compounds 164 E-value 191.353
Click to view 3D structure	Mu-type opioid receptor	P79350	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.594 Statistical Significance 0.0019 Supporting Reference Compounds 17 E-value 14.5578
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.594 Statistical Significance 0.0232 Supporting Reference Compounds 66 E-value 180.299
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.594 Statistical Significance 0.0258 Supporting Reference Compounds 487 E-value 201.162
Click to view 3D structure	Nociceptin receptor	P41146	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.594 Statistical Significance 0.0228 Supporting Reference Compounds 73 E-value 177.185
Click to view 3D structure	Nociceptin receptor	P47748	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.594 Statistical Significance 0.0064 Supporting Reference Compounds 8 E-value 50.1349
Click to view 3D structure	Estrogen sulfotransferase	Q95MF8	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 8.30e-04 Supporting Reference Compounds 1 E-value 6.46149
Click to view 3D structure	Opioid receptor homologue	A3QJX7	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.594 Statistical Significance 0.0026 Supporting Reference Compounds 3 E-value 20.0851
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.273 Low confidence Statistical Significance 0.1004 Supporting Reference Compounds 206 E-value 781.606
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.273 Low confidence Statistical Significance 0.1775 Supporting Reference Compounds 406 E-value 1381.59
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.299 Low confidence Statistical Significance 0.3509 Supporting Reference Compounds 953 E-value 2731.81
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.307 Statistical Significance 0.6725 Supporting Reference Compounds 1498 E-value 5235.67
Click to view 3D structure	Orexin/Hypocretin receptor type 1	O43613	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.283 Low confidence Statistical Significance 0.0419 Supporting Reference Compounds 70 E-value 326.577
Click to view 3D structure	Acetylcholinesterase	P04058	Torpedo californica	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.273 Low confidence Statistical Significance 0.021 Supporting Reference Compounds 30 E-value 163.328