Escin

Identification

Summary

Escin is an anti-inflammatory and vasoconstrictive agent indicated to treat minor muscle and joint trauma.

Generic Name

Escin

DrugBank Accession Number

DB15907

Background

Not Available

Type

Small Molecule

Groups

Experimental

Structure

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MOLSDFPDBSMILESInChI

Similar Structures

Structure for Escin (DB15907)

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Weight

Average: 2262.538
Monoisotopic: 2261.101807298

Chemical Formula

C₁₁₀H₁₇₂O₄₈

Synonyms

• Aescin

External IDs

• 229-880-6

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Pharmacology

Indication

Not Available

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Associated Conditions

Indication Type	Indication	Combined Product Details	Approval Level	Age Group	Patient Characteristics	Dose Form
Used in combination for symptomatic treatment of	Concussions	Combination Product in combination with: Salicylic acid (DB00936)	••••••••••••			•••
Used in combination to treat	Contusions	Combination Product in combination with: Salicylic acid (DB00936)	••••••••••••			•••
Used in combination to treat	Inflammatory reaction	Combination Product in combination with: Salicylic acid (DB00936)	••••••••••••			•••
Used in combination for symptomatic treatment of	Inflammatory reaction of the lumbar disc	Combination Product in combination with: Salicylic acid (DB00936)	••••••••••••			•••
Used in combination for symptomatic treatment of	Inflammatory reaction of the neck	Combination Product in combination with: Salicylic acid (DB00936)	••••••••••••			•••

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

Not Available

Food Interactions

Not Available

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
Escin sodium	90CB1R69IL	Not Available	Not applicable

Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
REPARIL	Escin (2 %) + Diethylamine salicylate (5 %)	Gel	Topical	Viatris Healthcare Limited	2014-07-08	Not applicable
REPARIL	Escin (1 %) + Diethylamine salicylate (5 %)	Gel	Topical	Viatris Healthcare Limited	2014-07-08	Not applicable
เรพาริล เจล เอ็น	Escin (1 G/100G) + Diethylamine salicylate (5 G/100G)	Gel		บริษัท เมด้า ฟาม่าร์ (ประเทศไทย) จำกัด	2010-07-09	Not applicable

Categories

Drug Categories

• Carbohydrates
• Cardiovascular Agents
• Glycosides
• Pentacyclic Triterpenes
• Saponins
• Terpenes
• Triterpenes

Classification

Not classified

Affected organisms

Not Available

Chemical Identifiers

UNII

RUU8G67GQM

CAS number

6805-41-0

InChI Key

YFESOSRPNPYODN-RSMWSHJLSA-N

InChI

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

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid; (2S,3S,4S,5R,6R)-6-{[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

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

References

General References

1. AIFA: Edeven CM (Escin, Diethylamine Salicylate) Topical Gel [Link]

External Links

ChemSpider

4938636

RxNav

4065

Wikipedia

Aescin

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count
2, 3	Unknown Status	Supportive Care	Coronavirus Disease 2019 (COVID‑19) / Infections, Coronavirus	1
Not Available	Not Yet Recruiting	Treatment	Anorectal Disorders	1

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Gel	Topical
Gel	Cutaneous
Tablet, coated	Oral	40 MG
Emulsion	Cutaneous
Tablet, sugar coated	Oral	20 mg
Gel

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.773 mg/mL	ALOGPS
logP	1.17	ALOGPS
logP	-0.88	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.35	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	22	Chemaxon
Hydrogen Donor Count	13	Chemaxon
Polar Surface Area	388.04 Å2	Chemaxon
Rotatable Bond Count	32	Chemaxon
Refractivity	269.78 m3·mol-1	Chemaxon
Polarizability	118.99 Å3	Chemaxon
Number of Rings	16	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Not Available

Chromatographic Properties

Collision Cross Sections (CCS)

Not Available

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Drug created at November 20, 2020 17:37 / Updated at December 13, 2022 10:46