Methyl (4s,5e,6s)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate (CED0043773)

Record Information

Version

1.0

Creation Date

2026-08-22 05:23:00 UTC

Update Date

2026-08-22 05:23:00 UTC

SynCED ID

CED0043773

Secondary Accession Numbers

CHEM209960

Identification

Common Name

Methyl (4s,5e,6s)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate

Class

Small Molecule

Description

Methyl (4s,5e,6s)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 540.50 g/mol, Methyl (4s,5e,6s)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate is a heavy molecule. This compound has the chemical formula C25H32O13 and is recorded as being found in household cleaning and consumer products, specifically tobacco product cases. Biologically, the compound acts as an analgesic (PMC9413163 ) and an antioxidant (PMC11122973 , PMC6274112 ). It is used as a treatment for osteoporosis (PMC12105142 ). Additionally, it exhibits therapeutic effects on atherosclerosis (PMC10424050 ), ischemic stroke (PMC9495708 ), and inflammation (PMC12838884 ).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₁₃

Average Molecular Mass

540.500 g/mol

Monoisotopic Mass

540.184 g/mol

CAS Registry Number

32619-42-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

InChI Key

RFWGABANNQMHMZ-ZCHJGGQASA-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

poison (PMC8399450 )?A chemical substance, naturally occurring or synthetic, that is harmful to an organism exposed to it in sufficient amounts
antimicrobial agent (PMC11184148 , PMC9678927 )?
analgesic (PMC9413163 )?
antibacterial agent (PMC9678927 )?
antiviral agent (PMC9495708 )?
mTOR inhibitor (PMC11594972 )?
agonist (PMC11184148 )?
antioxidant (PMC11122973 , PMC6274112 )?
chelator (PMC10975327 )?
antihypertensive agent (PMC10586902 )?
radical scavenger (PMC9774277 )?
ethanol (PMC9495708 , PMC9678927 )?
EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator (PMC11594972 )?

Chemical Roles

Not Available

Organoleptic Effects

bitter taste ?
pungent taste ?
astringent taste ?

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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-1114090000-6b4ddf5b1f3b8f051e71	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0975100000-028132d2c5d55d03842d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000l-0946430000-707615e09cd9a7ba724f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0934310000-1122a1474fa09e710ccb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4s-9700000000-1533162279d3134b5e36	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0571-5956010000-fe433caa659ea02cba9b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01y6-0947050000-fe6b2ee81a56cb1b8e1d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-0914000000-ebc4ccd4930db18683ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-4911000000-01da81020729c6d75770	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-0519160000-5e0ff42cae7763aed8c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-024i-2639240000-4274f286bf8a921bdf9a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-6978020000-2325bc57f9af2f7b52d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fu-0529150000-1b17c33897db30f8dea8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ar-0902110000-1138264146fe1f023c9d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014r-3900100000-42885c25dc51f7cb73ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0405190000-d3c32c17d150a4427fa7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0019-2907550000-188057c9cf39f45c0f82	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0072-5953730000-fa3e4c527ba0d09f857b	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6616.0 Log mg/kg [3700:12000]	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
lung cancer	Not Available	Not Available	A respiratory system cancer that is located in the lung. (DO)	PMC7865905
inflammation	Has Therapeutic Effect On	Not Available	Not Available	PMC12838884 , PMC6174339
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.	PMC10586902
cancer	Has Therapeutic Effect On	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.	PMC10975327 , PMC10975327
malaria	Has Therapeutic Effect On	Not Available	A parasitic protozoa infectious disease characterized as a vector-borne infectious disease caused by the presence of protozoan parasites of the genus Plasmodium in the red blood cells, transmitted from an infected to an uninfected individual by the bite of anopheline mosquitoes, and characterized by periodic attacks of chills and fever that coincide with mass destruction of blood cells and the release of toxic substances by the parasite at the end of each reproductive cycle. (DO)	PMC9678927
Alzheimer's disease	Associated With?	decrease	A neurodegenerative disease which causes neural atrophy, leading to dementia and memory loss.	PMC10975327
breast cancer	Has Therapeutic Effect On	Not Available	A breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)	PMC9678927 , PMC7865905
osteoporosis	Not Available	Not Available	A disorder characterized by reduced bone mass, with a decrease in cortical thickness and in the number and size of the trabeculae of cancellous bone (but normal chemical composition), resulting in increased fracture incidence. (NCI CTCAE)	PMC12105142 , PMC10586902
ischemic stroke	Has Therapeutic Effect On	Not Available	Not Available	PMC9495708
pain	Has Therapeutic Effect On	Not Available	A disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)	PMC9678927
Prostate cancer	Has Therapeutic Effect On	Not Available	A male reproductive organ cancer that is located in the prostate. (DO)	PMC10975327
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.	PMC10424050
thyroid cancer	Not Available	Not Available	An endocrine gland cancer located in the thryoid gland located in the neck below the thyroid cartilage. (DO)	PMC10975327
neuroblastoma	Has Therapeutic Effect On	Not Available	An autonomic nervous system neoplasm that derives from immature nerve cells. (DO)	PMC10975327
coronary artery disease	Not Available	Not Available	An artery disease that is characterized by plaque building up along the inner walls of the arteries of the heart resulting in a narrowing of the arteries and a reduced blood supply to the cardiac muscles. (DO)	PMC10586902
pancreatic cancer	Has Therapeutic Effect On	Not Available	An endocrine gland cancer located in the pancreas. (DO)	PMC7865905
esophageal cancer	Has Therapeutic Effect On	Not Available	Esophageal cancer is cancer that occurs in the esophagus — a long, hollow tube that runs from the throat to the stomach. Esophageal cancer usually begins in the cells that line the inside of the esophagus. Esophageal cancer is the sixth most common cause of cancer deaths worldwide. Incidence rates vary within different geographic locations. In some regions, higher rates of esophageal cancer may be attributed to tobacco and alcohol use or particular nutritional habits and obesity. Signs and symptoms of esophageal cancer are weight loss and painful or difficult swallowing.	PMC7865905
osteosarcoma	Has Therapeutic Effect On	Not Available	Not Available	PMC7865905
triple-negative breast cancer	Has Therapeutic Effect On	Not Available	Not Available	PMC7865905
tauopathy	Has Therapeutic Effect On	Not Available	Not Available	PMC9826852
Oxidative Stress	Has Therapeutic Effect On	Not Available	Not Available	PMC12838884 , PMC9860039
Lung Injury	Has Therapeutic Effect On	Not Available	Not Available	PMC9860039
depressive disorder	Associated With?	decrease	Not Available	PMC10975327
Neuroinflammation	Has Therapeutic Effect On	Not Available	Not Available	PMC10975327
metabolic dysfunction-associated steatotic liver disease	Has Therapeutic Effect On	Not Available	Not Available	PMC9495708
Cardiotoxicity	Has Therapeutic Effect On	Not Available	Not Available	PMC9678927

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000567	Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.	Household cleaning & consumer products	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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01143	Diet	Food, food processing & cookware	PMC8464857
CEDs01151	Fruits	Food, food processing & cookware	PMC10586902 , PMC13113344
CEDs01157	Foods	Food, food processing & cookware	PMC8510019
CEDs01202	Olive Oil	Food, food processing & cookware	PMC9826852 , PMC8306454
CEDs01208	Fruit	Food, food processing & cookware	PMC10830740
CEDs01250	Extra Virgin Olive Oil	Food, food processing & cookware	PMC8510019 , PMC12261058
CEDs01327	Extra-virgin Olive Oil	Food, food processing & cookware	PMC6091531 , PMC7287846
CEDs01508	Olive Oils	Food, food processing & cookware	PMC12838092
CEDs01593	Virgin Olive Oil	Food, food processing & cookware	PMC5598311
CEDs01674	Olive Fruit	Food, food processing & cookware	PMC10045774 , PMC9678927
CEDs01851	Packaging Film	Packaging	PMC9678927
CEDs02255	Water	Aquatic systems & sediments	PMC9678927
CEDs03164	Olive Mill Wastewater	Wastewater, sanitation & biosolids	PMC12880173

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	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.415 Statistical Significance 0.0056 Supporting Reference Compounds 85 E-value 43.9848
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.295 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 1 E-value 2.56902
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.33 Statistical Significance 0.0374 Supporting Reference Compounds 332 E-value 291.312
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.33 Statistical Significance 0.0251 Supporting Reference Compounds 242 E-value 195.09
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.33 Statistical Significance 0.0465 Supporting Reference Compounds 407 E-value 361.843
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.33 Statistical Significance 0.0687 Supporting Reference Compounds 472 E-value 535.058
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.33 Statistical Significance 0.0204 Supporting Reference Compounds 193 E-value 159.046
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.33 Statistical Significance 0.0122 Supporting Reference Compounds 84 E-value 95.2874
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.287 Low confidence Statistical Significance 0.0691 Supporting Reference Compounds 372 E-value 538.172
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.33 Statistical Significance 0.0082 Supporting Reference Compounds 70 E-value 63.8364
Click to view 3D structure	Solute carrier family 2, facilitated glucose transporter member 1	P11167	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.323 Statistical Significance 5.30e-04 Supporting Reference Compounds 2 E-value 4.12601
Click to view 3D structure	Transcription factor HES-1	P35428	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Sodium/glucose cotransporter 2	P31639	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.323 Statistical Significance 0.0018 Supporting Reference Compounds 17 E-value 13.7015
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	Arginase	O96394	Leishmania amazonensis	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.415 Statistical Significance 0.0011 Supporting Reference Compounds 10 E-value 8.71911
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.282 Low confidence Statistical Significance 0.0435 Supporting Reference Compounds 165 E-value 338.644
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.415 Statistical Significance 0.0435 Supporting Reference Compounds 215 E-value 338.8
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.415 Statistical Significance 0.0684 Supporting Reference Compounds 258 E-value 532.722
Click to view 3D structure	Sodium/glucose cotransporter 1	P13866	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.323 Statistical Significance 0.0018 Supporting Reference Compounds 14 E-value 13.935
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.415 Statistical Significance 0.0091 Supporting Reference Compounds 78 E-value 71.1542
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.304 Statistical Significance 0.0017 Supporting Reference Compounds 23 E-value 13.5458
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.282 Low confidence Statistical Significance 0.0346 Supporting Reference Compounds 151 E-value 269.125
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.415 Statistical Significance 0.0149 Supporting Reference Compounds 96 E-value 116.073
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.282 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 4 E-value 10.1204
Click to view 3D structure	Flavin-containing monooxygenase 5	P49326	Humans	Known	Not Available
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Known	Not Available
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Known	Not Available
Click to view 3D structure	Catalase	P04040	Humans	Known	Not Available