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

PubChem CID: 102052685

Connections displayed (default: 10).
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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 (10S)-1,2,8-trihydroxy-6-(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 HKKOALUTOMGGMT-DZJZYXOHSA-N
Fcsp3 0.3809523809523809
Logs -2.888
Rotatable Bond Count 3.0
Logd -0.06
Compound Name (10S)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
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/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13+,17-,19+,20-,21+/m1/s1
Smiles C1=CC(=C(C2=C1[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)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Ferox (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Spicata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aloe (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Abyssinica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Arborescens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Ballyi (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Aloe Christianii (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aloe Deltoideodonta (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aloe Marlothii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aloe Microstigma (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aloe Perryi (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aloe Ruspoliana (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aloe Socotrina (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Aloe Succotrina (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Aloe Vulgaris (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Amphorogyne Spicata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Antiaris Africana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Austrotaxus Spicata (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Canavalia Africana (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Cautleya Spicata (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Datura Ferox (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Engelhardtia Spicata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Entada Africana (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Garcinia Spicata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Gentiana Spicata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Indigofera Spicata (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Kigelia Africana (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Kiggelaria Africana (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Liatris Spicata (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Liriope Spicata (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Mammea Africana (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Moullava Spicata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Schenkia Spicata (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Solanum Ferox (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Symplocos Spicata (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Thymbra Spicata (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Wagatea Spicata (Plant) Rel Props:Reference:
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