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Chemistry

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Also known as: 14259-46-2, Isonaringin, Isonaringenin, Naringenin-7-o-rutinoside, Naringenin 7-o-rutinoside, (2s)-narirutin

Molecular Formula

C₂₇H₃₂O₁₄

Molecular Weight

580.5 g/mol

InChI Key

HXTFHSYLYXVTHC-AJHDJQPGSA-N

FDA UNII

06M5EAT0YC

narirutin is a natural product found in Cyclopia subternata, Citrus latipes, and other organisms with data available.

1 2D Structure

Narirutin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-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]oxy-2,3-dihydrochromen-4-one

2.1.2 InChI

InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

2.1.3 InChI Key

HXTFHSYLYXVTHC-AJHDJQPGSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)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(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

06M5EAT0YC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 14259-46-2

2. Isonaringin

3. Isonaringenin

4. Naringenin-7-o-rutinoside

5. Naringenin 7-o-rutinoside

6. (2s)-narirutin

7. Chebi:28705

8. 06m5eat0yc

9. (2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

10. (s)-5-hydroxy-2-(4-hydroxyphenyl)-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)chroman-4-one

11. Mfcd00017316

12. Naringenin 7-beta-rutinoside

13. Fema No. 2769

14. Brovincaminefumarte

15. Einecs 238-138-0

16. Naringen

17. Naringin Extract (citrus Paradisi Macf.)

18. Narirutin [inci]

19. Unii-06m5eat0yc

20. Isonaringin [usp-rs]

21. Schembl669946

22. Chembl446246

23. Narirutin, >=98% (hplc)

24. Dtxsid30931535

25. Hy-n0804

26. Zinc8234300

27. Bdbm50249471

28. S9242

29. Naringenin 7.beta.-rutinoside

30. Akos030530132

31. Ccg-270129

32. (2s)-5-hydroxy-2-(4-hydroxyphenyl)-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]oxy-2,3-dihydrochromen-4-one

33. As-75180

34. Cs-0009810

35. N1696

36. C09793

37. 259n462

38. Flavanone, 4',5,7-trihydroxy-, 7-beta-rutinoside

39. Q-100159

40. Q13569061

41. Flavanone, 4',5,7-trihydroxy-, 7.beta.-rutinoside

42. (2s)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-one

43. (2s)-7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

44. (s)-5-hydroxy-2-(4-hydroxyphenyl)-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)chroman-4-one

45. (s)-7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

46. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2s)-

47. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoxyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (s)-

48. 4h-1-benzopyran-4-one,7-[[6-o-(6-deoxy-a-l-mannopyranosyl)-b-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2s)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₂O₁₄
Molecular Weight	580.5 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	580.17920569 g/mol
Monoisotopic Mass	580.17920569 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	884
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1