Aescin

Synopsis, 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

-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 Formula	C₅₅H₈₆O₂₄
Molecular Weight	1131.3 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	16
Exact Mass	1130.55090361 g/mol
Monoisotopic Mass	1130.55090361 g/mol
Topological Polar Surface Area	388 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2300
Isotope Atom Count	0
Defined Atom Stereocenter Count	27
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1