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Chemistry

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Also known as: 480-36-4, Buddleoside, Acaciin, Linarine, Acacetin-7-o-rutinoside, Linarigenin glycoside

Molecular Formula

C₂₈H₃₂O₁₄

Molecular Weight

592.5 g/mol

InChI Key

YFVGIJBUXMQFOF-PJOVQGMDSA-N

FDA UNII

HBH2I685IU

linarin is a natural product found in Silene firma, Scoparia dulcis, and other organisms with data available.

1 2D Structure

Linarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

2.1.2 InChI

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

2.1.3 InChI Key

YFVGIJBUXMQFOF-PJOVQGMDSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

HBH2I685IU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acaciin

2.3.2 Depositor-Supplied Synonyms

1. 480-36-4

2. Buddleoside

3. Acaciin

4. Linarine

5. Acacetin-7-o-rutinoside

6. Linarigenin Glycoside

7. Acacetin 7-o-rutinoside

8. Hbh2i685iu

9. 5-hydroxy-2-(4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

10. Acacetin 7-rutinoside

11. 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-4h-benzopyran-4-one

12. 5-hydroxy-2-(4-methoxyphenyl)-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-((((2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)methyl)tetrahydro-2h-pyran-2-yl)oxy)-4h-chromen-4-one

13. Unii-hbh2i685iu

14. Acacetin-7-o-.eta-d-rutinoside

15. Buddleoside,(s)

16. Linarin;buddleoside

17. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-

18. 4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-

19. Einecs 207-547-6

20. Linarin [mi]

21. 5-hydroxy-4'-methoxyflavone-7-o-rutinoside

22. Linarigenin-glucoside

23. Acacetin-7-o-(6''-o-rhamnose)-beta-d-glucoside

24. Chembl509502

25. Schembl1155704

26. Acacetin-7-o-beta-d-rutinoside

27. Dtxsid40197382

28. Acacetin-.beta.-rutinoside

29. Hms3887e11

30. 7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-5-hydroxy-4'-methoxyflavone

31. Hy-n0528

32. Zinc4349491

33. Acacetin 7-o-alpha-l-rhamnopyranosyl-(1->6)-beta-d-glucopyranoside

34. Bdbm50524083

35. Mfcd00151178

36. S9290

37. Stl564542

38. Akos015896769

39. Ac-8009

40. Ccg-270166

41. Cs-0009062

42. 480l364

43. Q-100519

44. Q1775837

45. 5,7-dihydroxy-4-methoxyflavone-d-glucosido-l-rhamnoside

46. 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

47. 5-hydroxy-2-(4-methoxyphenyl)-7-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(((2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)methyl)tetrahydro-2h-pyran-2-yloxy)-4h-chromen-4-one

48. 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

49. 7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂O₁₄
Molecular Weight	592.5 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	592.17920569 g/mol
Monoisotopic Mass	592.17920569 g/mol
Topological Polar Surface Area	214 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	955
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1