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(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,7S,8R)-1,7-dihydroxy-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 21576629

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Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 440.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,7S,8R)-1,7-dihydroxy-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -3.8
Molecular Formula C14H25NO9
Prediction Swissadme 0.0
Inchi Key OJXPOESQKZPFOR-NCLRVDEFSA-N
Fcsp3 1.0
Logs -0.298
Rotatable Bond Count 4.0
Logd -1.867
Compound Name (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,7S,8R)-1,7-dihydroxy-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 351.153
Formal Charge 0.0
Monoisotopic Mass 351.153
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 351.35
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol 0.6585175999999999
Inchi InChI=1S/C14H25NO9/c16-3-5-13(10(20)8-6(18)1-2-15(5)8)24-14-12(22)11(21)9(19)7(4-17)23-14/h5-14,16-22H,1-4H2/t5-,6+,7-,8-,9-,10+,11+,12-,13-,14+/m1/s1
Smiles C1CN2[C@@H]([C@H]([C@H]([C@H]2[C@H]1O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
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