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(2S,3R,4R,5R,6S)-2-[[(1S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

PubChem CID: 11968647

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Compound Synonyms CHEMBL3809140
Topological Polar Surface Area 141.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 527.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2S,3R,4R,5R,6S)-2-[[(1S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.7
Molecular Formula C15H22O9
Prediction Swissadme 0.0
Inchi Key QMBUXWAVZQWFED-KKFMILEYSA-N
Fcsp3 0.8666666666666667
Logs -1.38
Rotatable Bond Count 3.0
Logd -0.58
Compound Name (2S,3R,4R,5R,6S)-2-[[(1S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 346.126
Formal Charge 0.0
Monoisotopic Mass 346.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 346.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -0.07565839999999996
Inchi InChI=1S/C15H22O9/c1-5-8(17)10(19)11(20)14(22-5)23-13-7-6(2-3-21-13)9(18)12-15(7,4-16)24-12/h2-3,5-14,16-20H,4H2,1H3/t5-,6+,7+,8-,9-,10+,11+,12?,13-,14-,15?/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](C=CO2)[C@@H](C4C3(O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alnus Glutinosa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Caryopteris Glutinosa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Litsea Glutinosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Nepeta Glutinosa (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Rubus Chingii (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Salvia Glutinosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Swinglea Glutinosa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Viburnum Chingii (Plant) Rel Props:Reference:
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