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1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione

PubChem CID: 44584613

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Compound Synonyms CHEMBL501523
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 964.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a.
Iupac Name 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C27H30O14
Prediction Swissadme 0.0
Inchi Key IODWPQMAPBGFAM-ZETRQFANSA-N
Fcsp3 0.4814814814814814
Logs -4.19
Rotatable Bond Count 7.0
Logd 0.277
Compound Name 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
Prediction Hob Swissadme 0.0
Exact Mass 578.164
Formal Charge 0.0
Monoisotopic Mass 578.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 578.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -3.1940279658536603
Inchi InChI=1S/C27H30O14/c1-10-3-12-17(14(30)4-10)21(33)18-13(19(12)31)5-11(37-2)6-15(18)39-25-23(22(34)20(32)16(7-28)40-25)41-26-24(35)27(36,8-29)9-38-26/h3-6,16,20,22-26,28-30,32,34-36H,7-9H2,1-2H3/t16-,20-,22+,23-,24+,25-,26+,27-/m1/s1
Smiles CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)OC
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Rhamnus Cathartica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Rhamnus Crenata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Rhamnus Crenatus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rhamnus Dahuricus (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Rhamnus Davurica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Rhamnus Disperma (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Rhamnus Formosana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Rhamnus Frangula (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Rhamnus Lotus (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rhamnus Nakaharai (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Rhamnus Napalensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Rhamnus Nepalensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Rhamnus Procumbens (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Rhamnus Purpurea (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Rhamnus Triquetra (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Rhamnus Virgata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Rhamnus Virgatus (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Rhamnus Wightii (Plant) Rel Props:Reference:
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