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(2R,3R,4S,5S,6R)-2-[(E)-dec-8-en-4,6-diynoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

PubChem CID: 46830373

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Topological Polar Surface Area 158.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 727.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2R,3R,4S,5S,6R)-2-[(E)-dec-8-en-4,6-diynoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C21H30O10
Prediction Swissadme 0.0
Inchi Key FJXNTWRWLZJULQ-XPGHUKDDSA-N
Fcsp3 0.7142857142857143
Logs -4.91
Rotatable Bond Count 9.0
Logd 4.665
Compound Name (2R,3R,4S,5S,6R)-2-[(E)-dec-8-en-4,6-diynoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 442.184
Formal Charge 0.0
Monoisotopic Mass 442.184
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 442.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -1.211058200000001
Inchi InChI=1S/C21H30O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h2-3,14-20,22-27H,8-13H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
Smiles C/C=C/C#CC#CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients
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