LNS-8801 (CED0045467)

Record Information

Version

1.0

Creation Date

2026-04-14 21:57:11 UTC

Update Date

2026-08-21 18:00:56 UTC

SynCED ID

CED0045467

Secondary Accession Numbers

CHEM135358

Identification

Common Name

LNS-8801

Class

Small Molecule

Description

LNS-8801 is an organic compound with the formula $\text{C}_{21}\text{H}_{18}\text{BrNO}_3$ and an average molecular weight of 412.28 g/mol. LNS-8801 belongs to the hydroquinolines, a subclass of quinolines and derivatives within the organic compounds. Biologically, this compound functions as an antioxidant (PMC12652216 ) and an agonist (PMC7870790 ). It is recorded as an agonist of the protein target G-protein coupled estrogen receptor 1 (GPER1).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈BrNO₃

Average Molecular Mass

412.283 g/mol

Monoisotopic Mass

411.047 g/mol

CAS Registry Number

881639-98-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@]12CC=C[C@@]1([H])C1=CC(=CC=C1N[C@H]2C1=CC2=C(OCO2)C=C1Br)C(C)=O

InChI Identifier

InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14-,21-/m0/s1

InChI Key

VHSVKVWHYFBIFJ-HKZYLEAXSA-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

metabolite (PMC7020460 )?A chemical produced during metabolism process, as an intermediate or end-product
microtubule-destabilising agent (PMC10527823 , PMC10527823 )?
toxin (PMC5551157 )?A chemical substance naturally produced by an organism and poisonous to other organisms
agonist (PMC7870790 , PMC7870790 )?
antioxidant (PMC12652216 , PMC12652216 )?
Antidepressant (PMC10153636 )?

Chemical Roles

Not Available

Organoleptic Effects

green colour ?

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
979.0 Log mg/kg [550:1700]	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
inflammation	Has Therapeutic Effect On	Not Available	Not Available	PMC10153636
cancer	Not Available	Not Available	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC10153636
breast cancer	Has Therapeutic Effect On	Not Available	A breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)	PMC10153636
multiple sclerosis	Has Therapeutic Effect On	Not Available	A demyelinating disease that involves damage to the fatty myelin sheaths around the axons of the brain and spinal cord resulting in demyelination and scarring. (DO)	PMC9786783
multiple sclerosis	Not Available	Not Available	A demyelinating disease that involves damage to the fatty myelin sheaths around the axons of the brain and spinal cord resulting in demyelination and scarring. (DO)	PMC6700692
type 2 diabetes mellitus	Has Therapeutic Effect On	Not Available	Not Available	PMC10153636
diabetes mellitus	Not Available	Not Available	A glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)	PMC7719807
melanoma	Has Therapeutic Effect On	Not Available	A cell type cancer that has material basis in abnormally proliferating cells derives from melanocytes which are found in skin, the bowel and the eye. (DO)	PMC12382220
obesity	Has Therapeutic Effect On	Not Available	A disorder characterized by having a high amount of body fat. (NCI CTCAE)	PMC10153636 , PMC10153636
obesity	Not Available	Not Available	A disorder characterized by having a high amount of body fat. (NCI CTCAE)	PMC7719807
atherosclerosis	Has Therapeutic Effect On	Not Available	A disorder involving build-up of fatty material and calcium deposition in the arterial wall. It results in partial or complete occlusion of the arterial lumen.	PMC10153636
thyroid cancer	Associated With?	Not Available	An endocrine gland cancer located in the thryoid gland located in the neck below the thyroid cartilage. (DO)	PMC6823181
proteinuria	Has Therapeutic Effect On	Not Available	A disorder characterized by excess excretion of albumin in the urine. Usually an early sign for CKD.	PMC10153636
Crohn's disease	Has Therapeutic Effect On	Not Available	A gastrointestinal disorder characterized by chronic inflammation involving all layers of the intestinal wall, noncaseating granulomas affecting the intestinal wall and regional lymph nodes, and transmural fibrosis. Crohn disease most commonly involves the terminal ileum; the colon is the second most common site of involvement.	PMC10153636
stomach cancer	Has Therapeutic Effect On	Not Available	A gastrointestinal system cancer that is located in the stomach. (DO)	PMC9786783
Mortality	Has Therapeutic Effect On	Not Available	Not Available	PMC10153636
experimental autoimmune encephalomyelitis	Associated With?	Not Available	Not Available	PMC2885834
experimental autoimmune encephalomyelitis	Not Available	Not Available	Not Available	PMC6700692
Cell Survival	Associated With?	decrease	Not Available	PMC12652216
Reperfusion Injury	Has Therapeutic Effect On	Not Available	Not Available	PMC10153636
visceral pain	Has Therapeutic Effect On	Not Available	Not Available	PMC10153636
encephalomyelitis	Has Therapeutic Effect On	Not Available	Not Available	PMC9786783

Exposure Sources

Source ID	Source	Sector	Reference
CEDs00749	Corn	Agriculture & land management	PMC12428308 , PMC8074160
CEDs00751	Feed	Agriculture & land management	PMC12930013 , PMC6856139
CEDs00755	Maize	Agriculture & land management	PMC8780103
CEDs00773	Crop	Agriculture & land management	PMC8780103
CEDs00775	Feeds	Agriculture & land management	PMC8074160
CEDs00815	Maize Kernels	Agriculture & land management	PMC12345644
CEDs00841	Maize Grains	Agriculture & land management	PMC8968767
CEDs00883	Compound Feed	Agriculture & land management	PMC13211753
CEDs01144	Food	Food, food processing & cookware	PMC6856139
CEDs01157	Foods	Food, food processing & cookware	PMC12845927
CEDs01284	Cereal-based Products	Food, food processing & cookware	PMC11941248
CEDs01609	RTE foods	Food, food processing & cookware	PMC10048420

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	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.481 Applicability Domain 0.607 Statistical Significance 1.50e-04 Supporting Reference Compounds 108 E-value 1.16774
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	Prediction Confidence Score 0.455 Applicability Domain 0.492 Statistical Significance 2.70e-04 Supporting Reference Compounds 130 E-value 2.10193
Click to view 3D structure	Heat shock 70 kDa protein 1A	P0DMV8	Humans	Predicted (SEA)	Prediction Confidence Score 0.454 Applicability Domain 0.492 Statistical Significance 4.00e-05 Supporting Reference Compounds 19 E-value 0.311397
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.447 Applicability Domain 0.607 Statistical Significance 0.0017 Supporting Reference Compounds 343 E-value 13.6236
Click to view 3D structure	Dual specificity protein phosphatase 6	Q64346	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.427 Applicability Domain 0.455 Statistical Significance 9.00e-05 Supporting Reference Compounds 53 E-value 0.700643
Click to view 3D structure	G-protein coupled estrogen receptor 1	Q99527	Humans	Predicted (SEA)	Prediction Confidence Score 0.42 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 8 E-value 0.0778492
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 1.0 Statistical Significance 0.0022 Supporting Reference Compounds 201 E-value 17.2825
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.607 Statistical Significance 1.20e-04 Supporting Reference Compounds 95 E-value 0.934191
Click to view 3D structure	Small ubiquitin-related modifier 2	P61956	Humans	Predicted (SEA)	Prediction Confidence Score 0.373 Applicability Domain 0.607 Statistical Significance 3.00e-05 Supporting Reference Compounds 23 E-value 0.233548
Click to view 3D structure	Nuclear receptor subfamily 4immunitygroup A member 1	P22736	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.455 Statistical Significance 1.90e-04 Supporting Reference Compounds 39 E-value 1.47914
Click to view 3D structure	Diacylglycerol kinase alpha	P20192	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.607 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	G-protein coupled receptor 183	P32249	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 1.0 Statistical Significance 8.20e-04 Supporting Reference Compounds 63 E-value 6.38364
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.467 Statistical Significance 7.70e-04 Supporting Reference Compounds 88 E-value 5.99439
Click to view 3D structure	Eukaryotic translation initiation factor 4E	P63073	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.443 Statistical Significance 7.60e-04 Supporting Reference Compounds 23 E-value 5.91654
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	P11064	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.516 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.467 Statistical Significance 0.0016 Supporting Reference Compounds 80 E-value 12.4559
Click to view 3D structure	Phospholipase A2	P04054	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.467 Statistical Significance 0.0011 Supporting Reference Compounds 70 E-value 8.48557
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3A	P31941	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.607 Statistical Significance 9.00e-05 Supporting Reference Compounds 28 E-value 0.700643
Click to view 3D structure	RNA-binding protein pos-1	G5EF15	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.47 Statistical Significance 5.00e-04 Supporting Reference Compounds 52 E-value 3.89246
Click to view 3D structure	Dual specificity protein phosphatase 1	P28562	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.455 Statistical Significance 3.00e-05 Supporting Reference Compounds 5 E-value 0.233548
Click to view 3D structure	Envelope glycoprotein gp160	Q6QLK5	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.41 Statistical Significance 9.60e-04 Supporting Reference Compounds 40 E-value 7.47353
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.691 Statistical Significance 0.0196 Supporting Reference Compounds 174 E-value 152.896
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3G	Q9HC16	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.607 Statistical Significance 0.0014 Supporting Reference Compounds 76 E-value 10.6653
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.492 Statistical Significance 0.2415 Supporting Reference Compounds 797 E-value 1880.06
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.329 Statistical Significance 0.4225 Supporting Reference Compounds 1274 E-value 3289.05