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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Aloin b, 28371-16-6, Isobarbaloin, 69vib0j2wk, Chembl3617994, Aloin a

Molecular Formula

C₂₁H₂₂O₉

Molecular Weight

418.4 g/mol

InChI Key

AFHJQYHRLPMKHU-WEZNYRQKSA-N

FDA UNII

69VIB0J2WK

barbaloin is a natural product found in Aloe africana, Aloe castanea, and other organisms with data available.

1 2D Structure

Aloin B

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

2.1.2 InChI

InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1

2.1.3 InChI Key

AFHJQYHRLPMKHU-WEZNYRQKSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

2.1.5 Isomeric SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO

2.2 Other Identifiers

2.2.1 UNII

69VIB0J2WK

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alloin

2. Aloin A

3. Aloin B

2.3.2 Depositor-Supplied Synonyms

1. Aloin B

2. 28371-16-6

3. Isobarbaloin

4. 69vib0j2wk

5. Chembl3617994

6. Aloin A

7. 8015-61-0

8. 10r-beta-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone

9. (1s)-1,5-anhydro-1-[(9r)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-d-glucitol

10. 5133-19-7

11. Aloin (mixture Of A And B)

12. Unii-69vib0j2wk

13. Aloin, From Curacao Aloe, ~50%

14. Ncgc00183867-01

15. Barbaloin B

16. Aloin B; Isobarbaloin

17. Aloin B [mi]

18. Schembl181616

19. Chebi:74131

20. Dtxsid70904581

21. 9(10h)-anthracenone, 10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10s)-

22. Hy-n0886

23. Zinc4214775

24. Bdbm50120492

25. Mfcd00869345

26. Akos026749813

27. Cs-3708

28. Gs-6457

29. 9(10h)-anthracenone, 10-beta-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (r)-

30. Ncgc00389730-01

31. (10r)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10h-anthracen-9-one

32. Ac-34434

33. Ft-0655437

34. N1913

35. C17778

36. H12077

37. A901212

38. A916079

39. W-202188

40. Q27144440

41. 1,8-dihydroxy-10-(ss-d-glucopyranosyl)-3-(hydroxymethyl)-9(10h)-anthracenone

42. 10-ss-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone

43. 9(10h)-anthracenone,10-b-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-,(10r)-

44. (10r)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

45. (10r)-10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone

46. 9(10h)-anthracenone, 10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10r)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂O₉
Molecular Weight	418.4 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	418.12638228 g/mol
Monoisotopic Mass	418.12638228 g/mol
Topological Polar Surface Area	168 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	630
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Cathartics

Agents that are used to stimulate evacuation of the bowels. (See all compounds classified as Cathartics.)

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