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Chemistry

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Also known as: 19210-12-9, E-harpagoside, 8kgs1dc5zu, Chebi:5625, [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate, Smr001233395

Molecular Formula

C₂₄H₃₀O₁₁

Molecular Weight

494.5 g/mol

InChI Key

KVRQGMOSZKPBNS-FMHLWDFHSA-N

FDA UNII

8KGS1DC5ZU

harpagoside is a natural product found in Verbascum lychnitis, Verbascum sinuatum, and other organisms with data available.

1 2D Structure

Harpagoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate

2.1.2 InChI

InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

2.1.3 InChI Key

KVRQGMOSZKPBNS-FMHLWDFHSA-N

2.1.4 Canonical SMILES

CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

2.1.5 Isomeric SMILES

C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4

2.2 Other Identifiers

2.2.1 UNII

8KGS1DC5ZU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Harpagophytum Extract Ws 1531

2. Harpagoside-b

3. Ws 1531

4. Ws1531

2.3.2 Depositor-Supplied Synonyms

1. 19210-12-9

2. E-harpagoside

3. 8kgs1dc5zu

4. Chebi:5625

5. [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate

6. Smr001233395

7. Unii-8kgs1dc5zu

8. Harpaside

9. Einecs 242-881-6

10. Prestwick3_000988

11. Harpagoside [inci]

12. Bspbio_001055

13. Harpagoside [who-dd]

14. Mls002154086

15. Mls002473324

16. Schembl893387

17. Bpbio1_001161

18. Chembl516702

19. Megxp0_000469

20. Harpagoside, Analytical Standard

21. Acon0_000056

22. Acon1_000134

23. Dtxsid101032528

24. Hms2098e17

25. Hms2231n12

26. Hy-n0396

27. Zinc8214398

28. Mfcd00017415

29. S9171

30. Akos015896715

31. Ccg-269650

32. Lmpr0102070010

33. Ncgc00179325-01

34. Ncgc00179325-02

35. Ncgc00179325-04

36. Ac-34268

37. As-56071

38. Ab00513986

39. Cs-0008931

40. C09783

41. H10494

42. 210h129

43. A880338

44. Q-100231

45. Brd-k07996107-001-01-7

46. Brd-k07996107-001-03-3

47. Harpagoside, Primary Pharmaceutical Reference Standard

48. Q25099323

49. Harpagoside, European Pharmacopoeia (ep) Reference Standard

50. (1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl Cinnamate

51. (1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl Cinnamate

52. (1s-(1alpha,4aalpha,5alpha,7alpha(e),7aalpha))-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-d-glucopyranoside

53. .beta.-d-glucopyranoside, (1s,4as,5r,7s,7as)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-(((2e)-1-oxo-3-phenyl-2-propenyl)oxy)cyclopenta(c)pyran-1-yl

54. Ncgc00179325-04_c24h30o11_(1s,4as,5r,7s,7as)-1-(beta-d-glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2e)-3-phenylacrylate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₀O₁₁
Molecular Weight	494.5 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	494.17881177 g/mol
Monoisotopic Mass	494.17881177 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1