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Also known as: Homoorientin, 4261-42-1, Lespecapitioside, Luteolin-6-c-glucoside, Luteolin 6-c-glucoside, 2-(3,4-dihydroxyphenyl)-6-beta-d-glucopyranosyl-5,7-dihydroxy-4h-1-benzopyran-4-one

Molecular Formula

C₂₁H₂₀O₁₁

Molecular Weight

448.4 g/mol

InChI Key

ODBRNZZJSYPIDI-VJXVFPJBSA-N

FDA UNII

A37342TIX1

isoorientin is a natural product found in Carex fraseriana, Itea omeiensis, and other organisms with data available.

1 2D Structure

Isoorientin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

2.1.2 InChI

InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

2.1.3 InChI Key

ODBRNZZJSYPIDI-VJXVFPJBSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

A37342TIX1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-glc-luteolin

2. Homoorientin

3. Iso-orientin

4. Luteolin-6-c-glucoside

2.3.2 Depositor-Supplied Synonyms

1. Homoorientin

2. 4261-42-1

3. Lespecapitioside

4. Luteolin-6-c-glucoside

5. Luteolin 6-c-glucoside

6. 2-(3,4-dihydroxyphenyl)-6-beta-d-glucopyranosyl-5,7-dihydroxy-4h-1-benzopyran-4-one

7. Chebi:17965

8. Luteolin-6-c-beta-d-glucoside

9. A37342tix1

10. Iso-orientin

11. (1s)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-6-yl]-d-glucitol

12. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-4h-chromen-4-one

13. 2-[3,4-bis(oxidanyl)phenyl]-6-[(2s,3r,4r,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one

14. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

15. Homoori-entin

16. Unii-a37342tix1

17. 4h-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-d-glucopyranosyl-5,7-dihydroxy-

18. Mfcd00017433

19. Lutonaretin

20. Homoorientin; Isoorientin

21. Schembl23761

22. Mls002473101

23. Chembl239559

24. Isoorientin, Analytical Standard

25. Luteolin 6-c-bet.-d-glucoside

26. Isoorientin, >=98% (hplc)

27. Dtxsid50962609

28. 4h-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-.beta.-d-glucopyranosyl-5,7-dihydroxy-

29. Luteolin-6-c-b-d-glucopyranoside

30. Hms2225d20

31. Hy-n0767

32. Zinc4349262

33. Isoorientin, >=98.0% (hplc)

34. Bdbm50487756

35. S9248

36. Akos015896766

37. Ccg-208392

38. Cs-7515

39. Ncgc00163566-01

40. Ac-34983

41. As-56302

42. Smr001397203

43. I1087

44. C01821

45. 261h421

46. Q-100474

47. Q3155592

48. Isoorientin, Primary Pharmaceutical Reference Standard

49. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

50. H9r

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₁₁
Molecular Weight	448.4 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Exact Mass	448.10056145 g/mol
Monoisotopic Mass	448.10056145 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	729
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1