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MolPort-001-740-544

MolPort-001-740-544

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 EDQM Standards, 1 USP Standards, 3 Other Ref. Standards

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Also known as: 32619-42-4, Oleoeuropein, Oleoeuropeine, 2-(3,4-dihydroxyphenyl)ethyl (2s-(2alpha,3e,4beta))-3-ethylidene-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2h-pyran-4-acetate, 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, 2o4553545l

Molecular Formula

C₂₅H₃₂O₁₃

Molecular Weight

540.5 g/mol

InChI Key

RFWGABANNQMHMZ-ZCHJGGQASA-N

FDA UNII

2O4553545L

oleuropein is a natural product found in Jasminum officinale, Olea capensis, and other organisms with data available.

1 2D Structure

MolPort-001-740-544

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC 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

2.1.2 InChI

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

2.1.3 InChI Key

RFWGABANNQMHMZ-ZCHJGGQASA-N

2.1.4 Canonical SMILES

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

2.1.5 Isomeric SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

2.2 Other Identifiers

2.2.1 UNII

2O4553545L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(3,4-dihydroxyphenyl)ethyl (2s-(2alpha,3e,4beta))-3-ethylidene-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2h-pyran-4-acetate

2. Oleoeuropein

3. Oleoeuropeine

2.3.2 Depositor-Supplied Synonyms

1. 32619-42-4

2. Oleoeuropein

3. Oleoeuropeine

4. 2-(3,4-dihydroxyphenyl)ethyl (2s-(2alpha,3e,4beta))-3-ethylidene-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2h-pyran-4-acetate

5. 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

6. 2o4553545l

7. 2h-pyran-4-acetic Acid, 3-ethylidene-2-(.beta.-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl Ester, (2s,3e,4s)-

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

9. Einecs 251-129-6

10. Oleuroperin

11. Unii-2o4553545l

12. Oleuropein [mi]

13. Oleuropein [inci]

14. Oleuropein [vandf]

15. Oleuropein, >=98.0%

16. Oleuropein [usp-rs]

17. Oleuropein [who-dd]

18. Oleuropein, Analytical Standard

19. Chebi:7747

20. Megxp0_000369

21. Schembl4306969

22. Chembl1911053

23. Oleuropein, >=80% (hplc)

24. Acon1_000443

25. Gtpl11027

26. Dtxsid60905103

27. Hy-n0292

28. Zinc4098348

29. Mfcd16879008

30. Akos015900702

31. Ccg-269961

32. Ncgc00169074-01

33. Ncgc00169074-02

34. As-56230

35. Cs-0008800

36. O0420

37. S7867

38. A12095

39. Q402625

40. Oleuropein, Primary Pharmaceutical Reference Standard

41. Brd-k08037284-001-01-4

42. Oleuropein, European Pharmacopoeia (ep) Reference Standard

43. Oleuropein, United States Pharmacopeia (usp) Reference Standard

44. (4s)-5,6-dihydro-5-ethylidene-3-(methoxycarbonyl)-6alpha-(beta-d-glucopyranosyloxy)-4h-pyran-4beta-acetic Acid 2-(3,4-dihydroxyphenyl)ethyl Ester

45. [2s-(2alpha,3e,4beta)]-3-ethylidene-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2h-pyran-4-acetic Acid 2-(3,4-dihydroxyphenyl)ethyl Ester

46. 2h-pyran-4-acetic Acid, 3-ethylidene-2-(.beta.-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl Ester, (2s-(2.alpha.,3e,4.beta.))-

47. 2h-pyran-4-acetic Acid, 5-carboxy-3-ethylidene-2-(.beta.-d-glucosyloxy)-3,4-dihydro-, 3,4-dihydroxyphenethyl 5-methyl Ester

48. Methyl (2s,3e,4s)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-2h-pyran-5-carboxylate

49. Methyl (2s,4s,e)-4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-3,4-dihydro-2h-pyran-5-carboxylate

50. Methyl (4s,5e,6s)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4h-pyran-3-carboxylate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₂O₁₃
Molecular Weight	540.5 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	540.18429107 g/mol
Monoisotopic Mass	540.18429107 g/mol
Topological Polar Surface Area	202 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	873
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antihypertensive Agents

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

Vasodilator Agents

Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)