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    Aloin B

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 418.4 g/mol
    Molecular Formula C21H22O9
    XLogP3-0.1
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass418.12638228 g/mol
    Monoisotopic Mass418.12638228 g/mol
    Topological Polar Surface Area168 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity630
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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.)