(4r,4ar,7s,7ar,12bs)-7-chloro-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline (CED0264128)

Record Information

Version

1.0

Creation Date

2026-08-29 09:57:35 UTC

Update Date

2026-08-29 09:57:35 UTC

SynCED ID

CED0264128

Secondary Accession Numbers

CHEM309106

Identification

Common Name

(4r,4ar,7s,7ar,12bs)-7-chloro-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline

Class

Small Molecule

Description

(4r,4ar,7s,7ar,12bs)-7-chloro-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline is a chemical compound with the formula C18H22ClNO2. It has an average molecular weight of 319.80 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂ClNO₂

Average Molecular Mass

Not Available

Monoisotopic Mass

319.134 g/mol

CAS Registry Number

63690-27-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)Cl

InChI Identifier

InChI=1S/C18H22ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3,6,11-13,17H,4-5,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1

InChI Key

LBXQDFZPYYNEHR-AFSSITGASA-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
186.0 Log mg/kg [100:330]	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	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	Not Available
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	Not Available

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 0.504 Applicability Domain 0.69 Statistical Significance 0.0092 Supporting Reference Compounds 527 E-value 72.0105
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.504 Applicability Domain 0.69 Statistical Significance 0.01 Supporting Reference Compounds 427 E-value 78.0828
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.486 Applicability Domain 0.69 Statistical Significance 0.0032 Supporting Reference Compounds 107 E-value 24.6782
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.446 Statistical Significance 0.0154 Supporting Reference Compounds 199 E-value 120.044
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.524 Statistical Significance 0.0198 Supporting Reference Compounds 532 E-value 154.297
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.399 Applicability Domain 0.524 Statistical Significance 0.0072 Supporting Reference Compounds 61 E-value 56.0514
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.446 Statistical Significance 0.0166 Supporting Reference Compounds 164 E-value 128.996
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.446 Statistical Significance 0.0214 Supporting Reference Compounds 229 E-value 166.675
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.446 Statistical Significance 0.02 Supporting Reference Compounds 186 E-value 155.854
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.446 Statistical Significance 0.0136 Supporting Reference Compounds 562 E-value 105.564
Click to view 3D structure	Mas-related G-protein coupled receptor member X2	Q96LB1	Humans	Predicted (SEA)	Prediction Confidence Score 0.372 Applicability Domain 0.446 Statistical Significance 0.0092 Supporting Reference Compounds 16 E-value 72.0105
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.446 Statistical Significance 0.0239 Supporting Reference Compounds 166 E-value 185.982
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.446 Statistical Significance 0.021 Supporting Reference Compounds 66 E-value 163.795
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.389 Statistical Significance 0.0156 Supporting Reference Compounds 206 E-value 121.834
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.406 Statistical Significance 0.0221 Supporting Reference Compounds 207 E-value 172.436
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.352 Statistical Significance 0.0414 Supporting Reference Compounds 406 E-value 322.14
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.406 Statistical Significance 0.0527 Supporting Reference Compounds 593 E-value 410.188
Click to view 3D structure	Nociceptin receptor	P41146	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.446 Statistical Significance 0.0254 Supporting Reference Compounds 73 E-value 198.126
Click to view 3D structure	Mu-type opioid receptor	P79350	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.446 Statistical Significance 0.0025 Supporting Reference Compounds 17 E-value 19.8516
Click to view 3D structure	Acetylcholinesterase	P04058	Torpedo californica	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.352 Statistical Significance 0.0049 Supporting Reference Compounds 30 E-value 37.8347
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.352 Statistical Significance 0.0394 Supporting Reference Compounds 201 E-value 307.037
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.446 Statistical Significance 0.0852 Supporting Reference Compounds 487 E-value 663.665
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.354 Statistical Significance 0.0814 Supporting Reference Compounds 451 E-value 633.848
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.352 Statistical Significance 0.026 Supporting Reference Compounds 95 E-value 202.252
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.414 Statistical Significance 0.3582 Supporting Reference Compounds 1498 E-value 2788.95