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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol

PubChem CID: 53494103

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Topological Polar Surface Area 129.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 580.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol
Prediction Hob 1.0
Xlogp -0.5
Molecular Formula C19H32O8
Prediction Swissadme 1.0
Inchi Key PZTDXOPJDHEQOS-MHHOZIMSSA-N
Fcsp3 0.8947368421052632
Logs -2.328
Rotatable Bond Count 5.0
Logd 1.254
Compound Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol
Prediction Hob Swissadme 1.0
Exact Mass 388.21
Formal Charge 0.0
Monoisotopic Mass 388.21
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 388.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -1.5719334000000007
Inchi InChI=1S/C19H32O8/c1-10(25-16-15(23)14(22)13(21)12(9-20)26-16)5-6-19-17(2,3)7-11(27-19)8-18(19,4)24/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1
Smiles C[C@H](/C=C/[C@]12[C@@](C[C@H](O1)CC2(C)C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Centaurea Seridis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chrozophora Obliqua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Coleus Garckeanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dalbergia Stipulacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Elaeagnus Commutata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Flocktoniae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Flindersia Brayleyana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Heracleum Sphondylium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Jungermannia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Kummerowia Striata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Mascarenhasia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Meconopsis Napaulensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Merremia Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Millettia Conraui (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Palafoxia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pedicularis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Perityle Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Phoebe Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Quercus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Rheum Webbianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Salvia Coulteri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Satureja Cuneifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Senecio Flavus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Solanum Sisymbriifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Thymbra Spicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Turraeanthus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients
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