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5,6,8-Trihydroxy-4-(1'-hydroxyethyl) isocoumarin

PubChem CID: 139586445

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Compound Synonyms 5,6,8-trihydroxy-4-(1'-hydroxyethyl) isocoumarin, 5,6,8-trihydroxy-4-[(1S)-1-hydroxyethyl]isochromen-1-one, 5,6,8-trihydroxy-4-((1S)-1-hydroxyethyl)isochromen-1-one, CHEBI:222340
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 352.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 5,6,8-trihydroxy-4-[(1S)-1-hydroxyethyl]isochromen-1-one
Prediction Hob 1.0
Xlogp 0.5
Molecular Formula C11H10O6
Prediction Swissadme 0.0
Inchi Key HYXOJJOSLJPVJG-BYPYZUCNSA-N
Fcsp3 0.1818181818181818
Logs -2.543
Rotatable Bond Count 1.0
Logd 0.254
Compound Name 5,6,8-Trihydroxy-4-(1'-hydroxyethyl) isocoumarin
Prediction Hob Swissadme 0.0
Exact Mass 238.048
Formal Charge 0.0
Monoisotopic Mass 238.048
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 238.19
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -1.5412031176470586
Inchi InChI=1S/C11H10O6/c1-4(12)5-3-17-11(16)9-6(13)2-7(14)10(15)8(5)9/h2-4,12-15H,1H3/t4-/m0/s1
Smiles C[C@@H](C1=COC(=O)C2=C1C(=C(C=C2O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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