This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

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

PubChem CID: 71452247

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL2204400
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 770.0
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 acetate
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C23H22O10
Prediction Swissadme 0.0
Inchi Key YXXRVZXJNUVIJO-UGPBBDQXSA-N
Fcsp3 0.3478260869565217
Logs -4.76
Rotatable Bond Count 5.0
Logd 1.66
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 acetate
Prediction Hob Swissadme 0.0
Exact Mass 458.121
Formal Charge 0.0
Monoisotopic Mass 458.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 458.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.43398870909091
Inchi InChI=1S/C23H22O10/c1-9-6-12-16(13(25)7-9)20(28)17-11(18(12)26)4-3-5-14(17)32-23-22(30)21(29)19(27)15(33-23)8-31-10(2)24/h3-7,15,19,21-23,25,27,29-30H,8H2,1-2H3/t15-,19-,21+,22-,23-/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)C)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Rumex Acetosa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Rumex Acetosella (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Rumex Chalepensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Rumex Conglomeratus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rumex Crispus (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Rumex Dentatus (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Rumex Hastatus (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Rumex Maritimus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Rumex Obtusifolius (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rumex Patientia (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rumex Vesicarius (Plant) Rel Props:Reference:
Back to Browse   Back to Home