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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Aloe emodin, 481-72-1, Aloeemodin, Aloe-emodine, Rhabarberone, 3-hydroxymethylchrysazine

Molecular Formula

C₁₅H₁₀O₅

Molecular Weight

270.24 g/mol

InChI Key

YDQWDHRMZQUTBA-UHFFFAOYSA-N

FDA UNII

C8IYT9CR7C

aloe emodin is a natural product found in Rhamnus davurica, Aloe succotrina, and other organisms with data available.

1 2D Structure

Aloe-Emodin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

2.1.2 InChI

InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

2.1.3 InChI Key

YDQWDHRMZQUTBA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO

2.2 Other Identifiers

2.2.1 UNII

C8IYT9CR7C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aloe Emodin

2.3.2 Depositor-Supplied Synonyms

1. Aloe Emodin

2. 481-72-1

3. Aloeemodin

4. Aloe-emodine

5. Rhabarberone

6. 3-hydroxymethylchrysazine

7. 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

8. 1,8-dihydroxy-3-(hydroxymethyl)anthraquinone

9. 3-hydroxymethylchrysazin

10. Emodine

11. 1,8-dihydroxy-3-hydroxymethylanthraquinone

12. Nsc 38628

13. 9,10-anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-

14. 1,8-dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione

15. C8iyt9cr7c

16. 3-(hydroxymethyl)chrysazin

17. Chembl40275

18. Chebi:2607

19. 1,8-dihydroxy-3-hydroxymethyl-anthraquinone

20. Nsc38628

21. 1,8-dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone

22. Nsc-38628

23. Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)-

24. Smr000470920

25. Ccris 3526

26. Einecs 207-571-7

27. Unii-c8iyt9cr7c

28. Brn 2059062

29. Aloe-emodol

30. Rottlerin?

31. 1,8-dihydroxy-3-(hydroxymethyl)-anthracene-9,10-dione (aloe-emodin)

32. Aloe-emodine,(s)

33. Aloe-emodin-[d5]

34. Mfcd00017373

35. Aloe-emodin [mi]

36. Dsstox_cid_10695

37. Dsstox_rid_78855

38. Dsstox_gsid_30695

39. 4-08-00-03578 (beilstein Handbook Reference)

40. Cid_10207

41. Mls000697563

42. Mls006011799

43. Schembl309756

44. Anthraquinone, 1,8-dihydroxy-3-hydroxymethyl-

45. Aloe-emodin, Analytical Standard

46. Dtxsid2030695

47. Aloe-emodin, >=95% (hplc)

48. Hms3655n16

49. Bcp28272

50. Ex-a6788

51. Hy-n0189

52. Zinc4098644

53. Tox21_302400

54. Ac-020

55. Bbl027838

56. Bdbm50085551

57. Lmpk13040002

58. S2259

59. Stl146380

60. Akos005720864

61. Ccg-208456

62. Cs-3709

63. 9, 1,8-dihydroxy-3-(hydroxymethyl)-

64. Smp2_000291

65. Ncgc00163510-01

66. Ncgc00163510-02

67. Ncgc00163510-03

68. Ncgc00255349-01

69. As-11638

70. Cas-481-72-1

71. Nci60_003685

72. Ft-0622062

73. N1851

74. Sw219916-1

75. Anthraquinone,8-dihydroxy-3-(hydroxymethyl)-

76. 481a721

77. Sr-01000765772

78. Q-100526

79. Q3533249

80. Sr-01000765772-3

81. Dihydroxy-3-hydroxymethylanthraquinone, 1,8-

82. 1,8-dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone #

83. 1,8-dihydroxy-3-hydroxymethyl-9,10-anthracenedione, 9ci

84. 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-2-hydroxymethyl-anthracene

85. Diacerein Impurity B, European Pharmacopoeia (ep) Reference Standard

86. 1,8-dihydroxy-3-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₀O₅
Molecular Weight	270.24 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	270.05282342 g/mol
Monoisotopic Mass	270.05282342 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	421
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1