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(2R,3S,4S,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

PubChem CID: 163052930

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Topological Polar Surface Area 168.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 621.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R,3S,4S,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.8
Molecular Formula C22H32O11
Prediction Swissadme 0.0
Inchi Key KNUPPNGCEAQRSV-FAUVKEILSA-N
Fcsp3 0.6363636363636364
Logs -2.304
Rotatable Bond Count 8.0
Logd 0.099
Compound Name (2R,3S,4S,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 472.194
Formal Charge 0.0
Monoisotopic Mass 472.194
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 472.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.846764854545455
Inchi InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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