Escin (CED0006748)

Record Information

Version

1.0

Creation Date

2016-05-25 02:52:40 UTC

Update Date

2026-05-14 19:53:30 UTC

SynCED ID

CED0006748

Secondary Accession Numbers

CHEM021037

Identification

Common Name

Escin

Class

Small Molecule

Description

Escin is an organic compound with the chemical formula C110H172O48. Escin belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 2,263 g/mol, Escin is a heavy molecule. In industrial applications, it is used as a humectant.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁₀H₁₇₂O₄₈

Average Molecular Mass

2262.538 g/mol

Monoisotopic Mass

2261.102 g/mol

CAS Registry Number

6805-41-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@@]3(C)CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@@]3(C)CO)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/2C55H86O24/c2*1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h2*10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+;23-10-/t2*26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m11/s1

InChI Key

YFESOSRPNPYODN-RSMWSHJLSA-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

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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000490		Personal care & cosmetics	Not Available
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
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
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	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

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	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1	P54751	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.62 Applicability Domain 0.62 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Solute carrier organic anion transporter family member 1B2	Q9QZX8	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.352 Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.377 Statistical Significance 0.004 Supporting Reference Compounds 197 E-value 31.2175
Click to view 3D structure	FUN14 domain-containing protein 1	Q8IVP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 4.80e-04 Supporting Reference Compounds 1 E-value 3.73676
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.327 Statistical Significance 0.0013 Supporting Reference Compounds 60 E-value 9.88685
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 1.70e-04 Supporting Reference Compounds 1 E-value 1.32344
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 1.70e-04 Supporting Reference Compounds 1 E-value 1.32344
Click to view 3D structure	Hemagglutinin	B4URE7	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.391 Statistical Significance 3.10e-04 Supporting Reference Compounds 2 E-value 2.41333
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.339 Statistical Significance 0.0054 Supporting Reference Compounds 54 E-value 42.1164
Click to view 3D structure	C-C chemokine receptor type 6	P51684	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 1.0 Statistical Significance 5.00e-04 Supporting Reference Compounds 19 E-value 3.89246
Click to view 3D structure	Apelin receptor	P35414	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 1.0 Statistical Significance 0.0042 Supporting Reference Compounds 51 E-value 32.9302
Click to view 3D structure	C-X-C chemokine receptor type 5	P32302	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 1.0 Statistical Significance 3.00e-05 Supporting Reference Compounds 7 E-value 0.233548
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.339 Statistical Significance 0.0105 Supporting Reference Compounds 94 E-value 81.6638
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.377 Statistical Significance 0.006 Supporting Reference Compounds 29 E-value 46.9431
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.327 Statistical Significance 0.0075 Supporting Reference Compounds 49 E-value 58.0755
Click to view 3D structure	Protease	Q9YQ12	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.327 Statistical Significance 0.0067 Supporting Reference Compounds 31 E-value 51.8476
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.352 Statistical Significance 0.0053 Supporting Reference Compounds 76 E-value 41.1044
Click to view 3D structure	Glycogen [starch] synthase, liver	P54840	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 6.80e-04 Supporting Reference Compounds 1 E-value 5.29375
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P43428	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 6.80e-04 Supporting Reference Compounds 1 E-value 5.29375
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.254 Low confidence Statistical Significance 9.20e-04 Supporting Reference Compounds 1 E-value 7.16213
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.352 Statistical Significance 0.0024 Supporting Reference Compounds 32 E-value 19.0731
Click to view 3D structure	Cholesteryl ester transfer protein	P11597	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.325 Statistical Significance 0.003 Supporting Reference Compounds 18 E-value 23.2769
Click to view 3D structure	Chitin synthase 1	P08004	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.387 Statistical Significance 1.90e-04 Supporting Reference Compounds 2 E-value 1.47914
Click to view 3D structure	Pyruvate carboxylase, mitochondrial	P11498	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.341 Statistical Significance 3.30e-04 Supporting Reference Compounds 2 E-value 2.56902
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472