Saponarin

Synopsis, Chemistry

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Also known as: 20310-89-8, Isovitexin-7-o-glucoside, Saponaretin-7-o-glucoside, Petrocomoside, Isovitexin-7-o-beta-d-glucopyranoside, Isovitexin 7-o-glucoside

Molecular Formula

C₂₇H₃₀O₁₅

Molecular Weight

594.5 g/mol

InChI Key

HGUVPEBGCAVWID-KETMJRJWSA-N

FDA UNII

3081Z76OX9

saponarin is a natural product found in Hibiscus syriacus, Moraea sisyrinchium, and other organisms with data available.

1 2D Structure

Saponarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

2.1.3 InChI Key

HGUVPEBGCAVWID-KETMJRJWSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

3081Z76OX9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Apigenin 6-c-glucosyl-7-o-glucoside

2.3.2 Depositor-Supplied Synonyms

1. 20310-89-8

2. Isovitexin-7-o-glucoside

3. Saponaretin-7-o-glucoside

4. Petrocomoside

5. Isovitexin-7-o-beta-d-glucopyranoside

6. Isovitexin 7-o-glucoside

7. Apigenin 6-c-glucosyl-7-o-glucoside

8. 3081z76ox9

9. 4h-1-benzopyran-4-one, 6-.beta.-d-glucopyranosyl-7-(.beta.-d-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

10. 5-hydroxy-2-(4-hydroxyphenyl)-6-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-4h-chromen-4-one

11. Ac1l9b2g

12. Unii-3081z76ox9

13. Saponarin [mi]

14. 7-o-glucosylisovitexin

15. Isovitexin 7-glucoside

16. Schembl2489122

17. Chembl4640510

18. Chebi:75439

19. 7-o-(beta-d-glucosyl)isovitexin

20. Dtxsid10174201

21. Hy-n5083

22. Zinc4097454

23. Mfcd00238679

24. Akos037514829

25. Ccg-208416

26. Apigenin-6-c-glucoside -7-o-glucoside

27. Isovitexin 7-.beta.-d-glucoside

28. 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

29. 6-c-glucosyl-7-o-glucosylapigenin

30. Cs-0032401

31. Isovitexin 7-.beta.-d-glucopyranoside

32. C08064

33. Sr-05000002259

34. Sr-05000002259-2

35. Q63408652

36. (1s)-1,5-anhydro-1-[7-(beta-d-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-6-yl]-d-glucitol

37. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-beta-l-mannofuranosyl)-beta-o-galactofuranosyl)oxy)-7-((6-deoxy-beta-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

38. 5-hydroxy-2-(4-hydroxyphenyl)-6-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-7-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-4h-chromen-4-one

39. 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

40. 6-.beta.-d-glucopyranosyl-7-(.beta.-d-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀O₁₅
Molecular Weight	594.5 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	594.15847025 g/mol
Monoisotopic Mass	594.15847025 g/mol
Topological Polar Surface Area	256 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	971
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