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9-[[(2S,3R)-5,6-dihydroxy-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]-3,10-dihydroxybenzo[c]chromen-6-one

PubChem CID: 163047668

Connections displayed (default: 10).
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Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 673.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 9-[[(2S,3R)-5,6-dihydroxy-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]-3,10-dihydroxybenzo[c]chromen-6-one
Prediction Hob 0.0
Xlogp 2.2
Molecular Formula C22H16O9
Prediction Swissadme 0.0
Inchi Key PGJFWTULZXINTJ-GHTZIAJQSA-N
Fcsp3 0.1363636363636363
Logs -4.83
Rotatable Bond Count 3.0
Logd 2.304
Compound Name 9-[[(2S,3R)-5,6-dihydroxy-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]-3,10-dihydroxybenzo[c]chromen-6-one
Prediction Hob Swissadme 0.0
Exact Mass 424.079
Formal Charge 0.0
Monoisotopic Mass 424.079
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 424.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.45775755483871
Inchi InChI=1S/C22H16O9/c23-8-18-21(12-6-13(25)14(26)7-17(12)29-18)30-15-4-3-11-19(20(15)27)10-2-1-9(24)5-16(10)31-22(11)28/h1-7,18,21,23-27H,8H2/t18-,21+/m0/s1
Smiles C1=CC2=C(C=C1O)OC(=O)C3=C2C(=C(C=C3)O[C@H]4[C@@H](OC5=CC(=C(C=C45)O)O)CO)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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