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(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 163080111

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Topological Polar Surface Area 208.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 731.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -4.6
Molecular Formula C20H30O13
Prediction Swissadme 0.0
Inchi Key FLXYYVTUDYLYMR-GURFDTTISA-N
Fcsp3 0.8
Logs -1.031
Rotatable Bond Count 6.0
Logd -0.653
Compound Name (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 478.169
Formal Charge 0.0
Monoisotopic Mass 478.169
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 478.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol 0.4561285999999992
Inchi InChI=1S/C20H30O13/c21-4-7-3-10(31-19-16(27)13(24)9(23)6-30-19)8-1-2-29-18(12(7)8)33-20-17(28)15(26)14(25)11(5-22)32-20/h1-3,8-28H,4-6H2/t8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18-,19-,20-/m0/s1
Smiles C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Hypericum Reflexum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Markhamia Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Myrsine Capitellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Nicotiana Affinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Osteospermum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Viguiera Stenoloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients
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