2'-[Benzyl(cyclohexyl)amino]-6'-(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (CED0170439)

Record Information

Version

1.0

Creation Date

2026-04-05 08:04:55 UTC

Update Date

2026-08-31 21:53:15 UTC

SynCED ID

CED0170439

Secondary Accession Numbers

CHEM096710

Identification

Common Name

2'-[Benzyl(cyclohexyl)amino]-6'-(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

Class

Small Molecule

Description

2'-[Benzyl(cyclohexyl)amino]-6'-(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. It is an organoheterocyclic compound with the formula C37H38N2O3. With an average molecular weight of 558.72 g/mol, 2'-[Benzyl(cyclohexyl)amino]-6'-(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₂O₃

Average Molecular Mass

558.722 g/mol

Monoisotopic Mass

558.288 g/mol

CAS Registry Number

85327-13-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCN(CC)C1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=CC(=C1)N(CC1=CC=CC=C1)C1CCCCC1

InChI Identifier

InChI=1/C37H38N2O3/c1-3-38(4-2)28-19-21-32-35(24-28)41-34-22-20-29(23-33(34)37(32)31-18-12-11-17-30(31)36(40)42-37)39(27-15-9-6-10-16-27)25-26-13-7-5-8-14-26/h5,7-8,11-14,17-24,27H,3-4,6,9-10,15-16,25H2,1-2H3

InChI Key

MEMPWOSQQAPWBU-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
1430.0 Log mg/kg [800:2500]	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
CEDs000640	Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000647	Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.	Textiles, leather & furnishings	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	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.409 Statistical Significance 0.3469 Supporting Reference Compounds 825 E-value 2700.67
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.275 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 33 E-value 37.9126
Click to view 3D structure	Thymidylate synthase	P0CS13	Cryptococcus neoformans var. neoformans B-3501A	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.253 Low confidence Statistical Significance 2.00e-04 Supporting Reference Compounds 7 E-value 1.55698
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.25 Low confidence Statistical Significance 0.146 Supporting Reference Compounds 229 E-value 1136.37
Click to view 3D structure	Thymidylate synthase	P0A884	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.275 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 7 E-value 1.94623
Click to view 3D structure	Sigma intracellular receptor 2	Q5U3Y7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.25 Low confidence Statistical Significance 0.1021 Supporting Reference Compounds 110 E-value 794.607
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.25 Low confidence Statistical Significance 0.097 Supporting Reference Compounds 164 E-value 754.904
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.247 Low confidence Statistical Significance 0.1991 Supporting Reference Compounds 315 E-value 1550.21
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.3257 Supporting Reference Compounds 527 E-value 2535.94
Click to view 3D structure	Thymidylate synthase	C3SWJ7	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.253 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 24 E-value 41.4158
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.3456 Supporting Reference Compounds 562 E-value 2690.16
Click to view 3D structure	Immunoglobulin lambda variable 6-57	P01721	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.26 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 2 E-value 8.48557
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.282 Low confidence Statistical Significance 0.2124 Supporting Reference Compounds 294 E-value 1653.21
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.282 Low confidence Statistical Significance 0.7498 Supporting Reference Compounds 1498 E-value 5836.82
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.282 Low confidence Statistical Significance 0.3525 Supporting Reference Compounds 507 E-value 2744.19
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.265 Low confidence Statistical Significance 0.0664 Supporting Reference Compounds 91 E-value 517.075
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.1285 Supporting Reference Compounds 199 E-value 1000.52
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.247 Low confidence Statistical Significance 0.1875 Supporting Reference Compounds 206 E-value 1459.91
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.111 Supporting Reference Compounds 186 E-value 863.971
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.241 Low confidence Statistical Significance 0.2904 Supporting Reference Compounds 308 E-value 2260.51
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.247 Low confidence Statistical Significance 0.326 Supporting Reference Compounds 406 E-value 2538.04
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.275 Low confidence Statistical Significance 0.0162 Supporting Reference Compounds 51 E-value 126.194
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.247 Low confidence Statistical Significance 0.2083 Supporting Reference Compounds 201 E-value 1621.99
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.247 Low confidence Statistical Significance 0.1046 Supporting Reference Compounds 95 E-value 813.991
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.378 Statistical Significance 0.3458 Supporting Reference Compounds 472 E-value 2691.71