Also known as: 521-62-0, Franguloside, Einecs 208-316-2, Brn 0059993, Chebi:5167, Hxu301w02a

Molecular Formula

C₂₁H₂₀O₉

Molecular Weight

416.4 g/mol

InChI Key

DTTVUKLWJFJOHO-FUCRAMRQSA-N

FDA UNII

HXU301W02A

frangulin A is a natural product found in Rhamnus formosana and Rhamnus procumbens with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione

2.1.2 InChI

InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1

2.1.3 InChI Key

DTTVUKLWJFJOHO-FUCRAMRQSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O

2.2 Other Identifiers

2.2.1 UNII

HXU301W02A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 521-62-0

2. Franguloside

3. Einecs 208-316-2

4. Brn 0059993

5. Chebi:5167

6. Hxu301w02a

7. 1,8-dihydroxy-3-methyl-6-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione

8. Chembl1172006

9. Unii-hxu301w02a

10. Frangulin A [mi]

11. Anthraquinone, 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-

12. 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione

13. 5-17-06-00267 (beilstein Handbook Reference)

14. Schembl1426460

15. Frangulin A, Analytical Standard

16. Dtxsid40966459

17. Zinc4098673

18. Bdbm50333878

19. Mfcd00016363

20. 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-1,8-dihydroxy-6-methylanthraquinone

21. 9,10-anthracenedione, 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-

22. Trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)

23. A828950

24. Q27106673

25. 1,8-dihydroxy-3-methyl-6-((2s,3r,4r,5r,6s)-3,4,5-

26. 4,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-deoxyhexopyranoside

27. 1,8-dihydroxy-3-methyl-6-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)anthracene-9,10-dione

28. 1,8-dihydroxy-3-methyl-6-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₉
Molecular Weight	416.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	416.11073221 g/mol
Monoisotopic Mass	416.11073221 g/mol
Topological Polar Surface Area	154 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	683
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

Frangulin A

Frangulin A

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