Robinin

Synopsis, Chemistry

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Also known as: 301-19-9, Nsc 9222, Kaempferol-3-o-gal-rham-7-o-rham, Einecs 206-113-3, Kaempferol-3-o-robinoside-7-o-rhamnoside, 75rt1vgm60

Molecular Formula

C₃₃H₄₀O₁₉

Molecular Weight

740.7 g/mol

InChI Key

PEFASEPMJYRQBW-HKWQTAEVSA-N

FDA UNII

75RT1VGM60

robinin is a natural product found in Aconitum anthora, Astragalus aegobromus, and other organisms with data available.

1 2D Structure

Robinin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,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/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

2.1.3 InChI Key

PEFASEPMJYRQBW-HKWQTAEVSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)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=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

75RT1VGM60

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 301-19-9

2. Nsc 9222

3. Kaempferol-3-o-gal-rham-7-o-rham

4. Einecs 206-113-3

5. Kaempferol-3-o-robinoside-7-o-rhamnoside

6. 75rt1vgm60

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

8. 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

9. Unii-75rt1vgm60

10. Nsc-9222

11. Specplus_000819

12. Robinin [mi]

13. Divk1c_006915

14. Schembl241939

15. Chebi:8878

16. Megxp0_001943

17. Kbio1_001859

18. Robinin, >=90.0% (hplc)

19. Hy-n1346

20. Mfcd00016940

21. Zinc85643559

22. Akos032948817

23. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranosyl)oxy)-7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

24. 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

25. Ac-36973

26. Kaempherol-3-o-robinoside-7-o-rhamnoside

27. Cs-0016754

28. Q7352943

29. Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside

30. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-galactopyranosyl)oxy)-7-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl

31. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-galactopyranosyl)oxy)-7-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

32. 7-[(6-deoxy-alpha-l-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-3-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranoside

33. Kaempferol 3-o-.alpha.-l-rhamnopyranosyl-(1->6)-.beta.-d-galactopyranosyl 7-o-.alpha.-l-rhamnopyranoside

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₄₀O₁₉
Molecular Weight	740.7 g/mol
XLogP3	-2.2
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	8
Exact Mass	740.21637904 g/mol
Monoisotopic Mass	740.21637904 g/mol
Topological Polar Surface Area	304 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1260
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1