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[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate

PubChem CID: 101044324

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Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C28H24O14
Prediction Swissadme 0.0
Inchi Key MDEFRVBQLGCTRF-XGBTXLNFSA-N
Fcsp3 0.2142857142857142
Logs -4.887
Rotatable Bond Count 6.0
Logd 1.199
Compound Name [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 584.117
Formal Charge 0.0
Monoisotopic Mass 584.117
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 584.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.58943224761905
Inchi InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC=C(C=C5)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adina Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Lucida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Vesca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cotula Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Daphniphyllum Paxianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hymenoxys Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Limonium Sinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mimusops Caffra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Nerine Bowdenii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Solidago Serotina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sorbaria Sorbifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients
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