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5-Hydroxyaloin A

PubChem CID: 11972367

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Compound Synonyms 5-Hydroxyaloin A, 138373-23-6, (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one, CHEBI:196623, DTXSID701316754, 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,5,8-trihydroxy-3-(hydroxymethyl)-, (10R)-
Topological Polar Surface Area 188.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 660.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C21H22O10
Prediction Swissadme 0.0
Inchi Key LJCDCYLYUCZUGL-UQBALUMJSA-N
Fcsp3 0.3809523809523809
Logs -3.922
Rotatable Bond Count 3.0
Logd 0.076
Compound Name 5-Hydroxyaloin A
Prediction Hob Swissadme 0.0
Exact Mass 434.121
Formal Charge 0.0
Monoisotopic Mass 434.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 434.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.3193130129032262
Inchi InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2/t12-,14-,17-,19+,20-,21+/m1/s1
Smiles C1=CC(=C2C(=C1O)[C@@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aloe (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Abyssinica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Arborescens (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Ballyi (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Christianii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Deltoideodonta (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aloe Marlothii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Aloe Microstigma (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aloe Perryi (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Aloe Ruspoliana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aloe Socotrina (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aloe Succotrina (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Aloe Vulgaris (Plant) Rel Props:Reference:
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