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[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-3-yl] acetate

PubChem CID: 46933086

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Compound Synonyms CHEMBL1223891
Topological Polar Surface Area 130.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 475.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-3-yl] acetate
Prediction Hob 1.0
Xlogp 2.2
Molecular Formula C16H19NO6S
Prediction Swissadme 1.0
Inchi Key NHFOSXIOFJJQTP-FSDJSFAOSA-N
Fcsp3 0.5
Logs -3.51
Rotatable Bond Count 6.0
Logd 1.127
Compound Name [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-3-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 353.093
Formal Charge 0.0
Monoisotopic Mass 353.093
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 353.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.1871552000000007
Inchi InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CN=C=S)OC(=O)C)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Daemonorops Draco (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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