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Chemistry

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Also known as: Aloin, 1415-73-2, Aloin a, Barbaloin a, Aloinum, Chebi:2991

Molecular Formula

C₂₁H₂₂O₉

Molecular Weight

418.4 g/mol

InChI Key

AFHJQYHRLPMKHU-OSYMLPPYSA-N

FDA UNII

648RW354S9

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

1 2D Structure

Aloin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(10S)-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-OSYMLPPYSA-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

648RW354S9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Barbaloin, (s)-isomer

2. Barbaloin, Beta-d-isomer

3. Barbaloin, Monoglucoside

4. Isobarbaloin

2.3.2 Depositor-Supplied Synonyms

1. Aloin

2. 1415-73-2

3. Aloin A

4. Barbaloin A

5. Aloinum

6. Chebi:2991

7. Mfcd00151160

8. 1,8-dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone

9. Aloin [ban]

10. 648rw354s9

11. Dsstox_cid_25967

12. (10s)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10h-anthracen-9-one

13. (1s)-1,5-anhydro-1-[(9s)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-d-glucitol

14. (s)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)anthracen-9(10h)-one

15. 5133-19-7

16. (10s)-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

17. Aloin(mixture Of A&b)

18. Aloin (mixture Of A And B)

19. 10-(1',5'-anhydroglucosyl)aloe-emodin-9-anthrone

20. Barbalin

21. Aloin, From Curacao Aloe, ~50%

22. Barbaloin-a

23. Nsc631263

24. Unii-648rw354s9

25. 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone

26. Nsc-407305

27. Aloin-a

28. 9(10h)-anthracenone, 10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10s)-

29. Barbaloin,(s)

30. Ncgc00183867-01

31. Aloin (barbaloin)

32. 8015-61-0

33. Einecs 215-808-0

34. Nsc 227189

35. Nsc 631263

36. Aloin(mixtureofaandb)

37. Aloin, Analytical Standard

38. Aloin A [mi]

39. Dsstox_rid_81262

40. Dsstox_rid_82951

41. Dsstox_gsid_45967

42. Dsstox_gsid_48755

43. Chembl2103763

44. Dtxsid0045967

45. Schembl14837254

46. Hy-n0123

47. Tox21_111495

48. Tox21_113216

49. S2375

50. Akos022168218

51. Zinc100018557

52. Ccg-268870

53. Cs-3707

54. Nsc 407305

55. Nsc 758464

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

57. 1,8-dihydroxy-10-(beta-d-glucopyranosyl)-3-(hydroxymethyl)-9(10h)-anthracenone

58. 9(10h)-anthracenone, 10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (s)-

59. Ncgc00183867-02

60. Cas-1415-73-2

61. Cas-8015-61-0

62. Ft-0772660

63. N2491

64. H10347

65. 415b732

66. A807778

67. Q413888

68. Aloin, From Aloe Barbadensis Miller Leaves, >=97%

69. Aloin, United States Pharmacopeia (usp) Reference Standard

70. 10-glucopyranosyl-1,8-dihydro-3-(hydroxymethyl)-9-anthracenone

71. 1,8-dihydroxy-10-(bet.-d-glucopyranosyl)-3-(hydroxymethyl)-9(10h)-anthracenone

72. 10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone-, 10(s)-

73. 10-beta-d-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10h)-anthrone,(r)-

74. 9(10h)-anthracenone, 10-beta-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10s)-

75. (10s)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10h-anthracen-9-one

76. (10s)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10h-anthracen-9-one;aloin

77. (10s)-10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone

78. (s)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)anthracen-9(10h)-one(mixture Of A And B)

2.4 Create Date

2007-02-07

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