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Chemistry

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Also known as: Aescin, 26339-90-2, Escini b, Beta-escin, Chebi:2500, Qyk0d6h79o
Molecular Formula
C55H86O24
Molecular Weight
1131.3  g/mol
InChI Key
AXNVHPCVMSNXNP-OXPBSUTMSA-N
FDA UNII
QYK0D6H79O

Aescin
-escin is a natural product found in Aesculus chinensis, Aesculus hippocastanum, and other organisms with data available.
1 2D Structure

Aescin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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
2.1.2 InChI
InChI=1S/C55H86O24/c1-10-23(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/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,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-/m0/s1
2.1.3 InChI Key
AXNVHPCVMSNXNP-OXPBSUTMSA-N
2.1.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
2.1.5 Isomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
2.2 Other Identifiers
2.2.1 UNII
QYK0D6H79O
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Escin-iib

2.3.2 Depositor-Supplied Synonyms

1. Aescin

2. 26339-90-2

3. Escini B

4. Beta-escin

5. Chebi:2500

6. Qyk0d6h79o

7. Flogencyl

8. Beta-aescin

9. Aescin Ib

10. Aescin B

11. .beta.-escin

12. Aescin Ib(sh)

13. 6805-41-0

14. Unii-qyk0d6h79o

15. Escine Ib

16. Escin-ib

17. Escinib

18. Nsc-758653

19. Aescine (dcf)

20. Einecs 247-619-4

21. Reparil (tn)

22. .beta.-aescin

23. .beta.-escin [mi]

24. Chembl505939

25. Dtxsid601026279

26. Escin .beta.-escin [mi]

27. Hy-n0555

28. Bdbm50466108

29. Mfcd10566622

30. Beta-d-glucopyranosiduronic Acid, (3beta,16alpha,21beta(z),22alpha)-22-(acetyloxy)-16,24,28-trihydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl O-beta-d-glucopyranosyl-(1.2)-o-(beta-d-glucopyranosyl-(1.4))-

31. Cs-0009082

32. N2164

33. C08921

34. D07912

35. 339e902

36. Q27895506

37. Escin Ib (constituent Of Horse Chestnut) [dsc]

38. .beta.-d-glucopyranosiduronic Acid, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-22-(acetyloxy)-16,23,28-trihydroxy-21-(((2z)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl O-.beta.-d-glucopyranosyl-(1->2)-o-(.beta.-d-glucopyranosyl-(1->4))-

39. 2-butenoic Acid, 2-methyl-, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-22-(acetyloxy)-3-[[o-.beta.-d-glucopyranosyl-(1->2)-o-[.beta.-d-glucopyranosyl-(1->4)]-.beta.-d-glucopyranuronosyl]oxy]-16,23,28-trihydroxyolean-12-en-21-yl Ester, (2z)-

2.4 Create Date
2006-04-29
3 Chemical and Physical Properties
Molecular Weight 1131.3 g/mol
Molecular Formula C55H86O24
XLogP30.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Exact Mass1130.55090361 g/mol
Monoisotopic Mass1130.55090361 g/mol
Topological Polar Surface Area388 Ų
Heavy Atom Count79
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

Listed Suppliers

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01

  • fda
  • EDQM
  • WHO-GMP

Virtual BoothDeccan Nutraceuticals: A global leader in the integrated development, manufacturing, and marketing of pharmaceutical products.

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Digital Content Digital Content

Aescin

About the Company : Deccan Nutraceuticals Pvt. Ltd. (DNPL) is a group company of Alkaloids Corporation (India), was founded in 2001 and operates from a 22,000 sq. m. facility in Pune (India). Their co...

Deccan Nutraceuticals Pvt. Ltd. (DNPL) is a group company of Alkaloids Corporation (India), was founded in 2001 and operates from a 22,000 sq. m. facility in Pune (India). Their commitment to quality and adherence to Current Good Manufacturing Practices (CGMP) are integral to their operations. The company has been successfully audited by USFDA (5 times) and EDQM (2 times). The company manufactures high quality phytochemicals, semi-synthetic and synthetic APIs. DNPL stands as a responsible pharmaceutical manufacturer, devoted to delivering premium products across all the regions we serve.
Deccan Nutraceuticals

02

  • fda
  • EDQM
  • WHO-GMP

Virtual BoothAlchem offers Phytochemical APIs for Pharmaceuticals, Cosmetics and Nutraceuticals// FDA-inspected and EU-GMP certified.

Flag India
Digital Content Digital Content

Escin

About the Company : Alchem International, established in 1935, is a pioneer in phytochemicals, providing plant-derived active pharmaceutical ingredients to the pharmaceutical, cosmetic and nutraceutic...

Alchem International, established in 1935, is a pioneer in phytochemicals, providing plant-derived active pharmaceutical ingredients to the pharmaceutical, cosmetic and nutraceutical industries. With over 75 years of experience, Alchem has established a global presence, selling its products in more than 35 countries. Alchem has three manufacturing sites spread across 62 acres in India and four international divisions with offices in India, Europe, Hong Kong and the US. Alchem has two divisions – Phytoceuticals and EpiQue – that provide healthcare and cosmetic products to the Indian market and employs over 1,000 people worldwide.
Alchem

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BioFlorida Conference
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BioFlorida Conference
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Aescin

About the Company : Based in the heart of Gujarat, India - Ahmedabad, Angle Bio Pharma is gaining immense popularity within an year of its establishment not only because of the quality products but th...

Based in the heart of Gujarat, India - Ahmedabad, Angle Bio Pharma is gaining immense popularity within an year of its establishment not only because of the quality products but the way in which it deals with its associated partners, be it employees, shareholders or clients. It is because of the philosophy of our CEO, Mr. Satish Varma who guided us to treat each and everyone with mutual respect. He in true terms is our guiding light who has always shown us the right path based upon which we have been capable to carve a niche in the Indian Market.
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BioFlorida Conference
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BioFlorida Conference
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Aescin

About the Company : "SimSon Pharma, a renowned name in pharmaceutical sector, has build high its reputation as a complete solution provider in contract research arena. We are leading manufacturer and ...

"SimSon Pharma, a renowned name in pharmaceutical sector, has build high its reputation as a complete solution provider in contract research arena. We are leading manufacturer and supplier of pharmaceutical Reference materials like Drug working standard, Drug impurity standards, Drug metabolites and Stable Isotope Labelled compounds. Our expertise in this area has made us one of the the most trusted companies in the industry. We are the front runner in manufacturing complicated Drug impurity standards or Reference materials and the complete solution provider in identifying, synthesizing and qualifying any Unknown impurity. We have scaled up our operations to make the company a holistic solution provider and would be supplying all reference chemicals and materials for research requirements . In short, we are one stop solutions for Chemical development, Formulation development, Analytical development and Regulatory services. SimSon Pharma not only synthesize and supply molecules but also provides cost effective & innovative approach to help companies achieve success. We work closely with our clients for understanding their requirements and offer them time bound solutions. Vision: To become a leading pharma company and a preferred partner for the global pharma industry for Reference materials, Research chemicals and R&D services. Mission: We strive to provide a cost-effective and time-bound research solutions in the area of custom synthesis, formulation development and analytical development."
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API Reference Price

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LABORATORIES ","customerCountry":"INDIA","quantity":"5.00","actualQuantity":"5","unit":"KGS","unitRateFc":"66.3","totalValueFC":"407.2","currency":"USD","unitRateINR":"6040.8","date":"26-Aug-2021","totalValueINR":"30204.11","totalValueInUsd":"407.2","indian_port":"BOMBAY AIR","hs_no":"29212990","bill_no":"5194937","productDescription":"API","marketType":"REGULATED MARKET","country":"SWITZERLAND","selfForZScoreResived":"Pharma Grade","supplierPort":"ZURICH","supplierAddress":"","customerAddress":"2\/F,SATAM INDL.EST.,C WING,2ND FLR.DR.CARDINAL GRACIOUS RD.,CHAKALA,"},{"dataSource":"API Import","activeIngredients":"","year":"2022","qtr":"Q3","strtotime":1657045800,"product":"PUTRESCINE DIHYDROCHLORIDE #CAS 333-93-7 (FOR RESEARCH & TESTING PURPOSE)","address":"7\/28, VARDAAN HOUSE MAHABIR,STRE ET ANSARI ROAD DARYAGANJ","city":"NEW DELHI,DELHI","supplier":"TO THE ORDER..","supplierCountry":"CHINA","foreign_port":"NA","customer":"CENTRAL DRUG HOUSE P 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TL\/AZ\/23\/002990 DT.17.10.2023 ]","address":"2NF FLOOR,BUILDING A,","city":"ANDHERI[W],MUMBAI,","supplier":"PHARMALOGIS GMBH","supplierCountry":"UKRAINE","foreign_port":"HAMBURG - FUHLSBUETT","customer":"GUFIC BIOSCIENCES","customerCountry":"INDIA","quantity":"1.00","actualQuantity":"1","unit":"KGS","unitRateFc":"1210","totalValueFC":"1339.2","currency":"EUR","unitRateINR":"111199","date":"23-Mar-2024","totalValueINR":"111199","totalValueInUsd":"1339.2","indian_port":"Bombay Air","hs_no":"29224100","bill_no":"2722006","productDescription":"API","marketType":"LESS REGULATED MARKET","country":"UKRAINE","selfForZScoreResived":"Pharma Grade","supplierPort":"HAMBURG - FUHLSBUETT","supplierAddress":"SENEFELDER RING 3421465 REINBEKSDNFSDNF GERMANY","customerAddress":"2NF FLOOR,BUILDING A,"}]
21-Jan-2021
24-Aug-2024
KGS
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Average Price (USD/KGS)

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Total Quantity (KGS)

Total Value (USD)

Quantity (KGS) & Unit rate (USD/KGS) over time

API Imports and Exports

Importing Country Total Quantity
(KGS)
Average Price
(USD/KGS)
Number of Transactions

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