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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

PubChem CID: 5315852

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Compound Synonyms Chrysophanol 8-O-, A-D-(6 inverted exclamation marka-O-galloyl)glucopyranoside, 266997-57-3, CHEMBL109609, HY-N9953, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate, CS-0226959, Chrysophanol 8-O-, A-D-(6 inverted exclamation mark -O-galloyl)glucopyranoside
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 978.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 1.9
Molecular Formula C28H24O13
Prediction Swissadme 0.0
Inchi Key KBGOIDOUXFNKHS-DPALUKPESA-N
Fcsp3 0.25
Logs -4.363
Rotatable Bond Count 6.0
Logd 0.968
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 568.122
Formal Charge 0.0
Monoisotopic Mass 568.122
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 568.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.477897448780491
Inchi InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1
Smiles CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rhamnus Davurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rheum Wittrocki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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