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1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one

PubChem CID: 10699171

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Compound Synonyms CHEMBL447130
Prediction Swissadme 0.0
Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Inchi Key HIBKUVNPLDZFLK-YHRQVHEKSA-N
Fcsp3 0.5517241379310345
Rotatable Bond Count 12.0
Heavy Atom Count 44.0
Compound Name 1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 626.221
Formal Charge 0.0
Monoisotopic Mass 626.221
Isotope Atom Count 0.0
Molecular Complexity 889.0
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 626.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name 1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -2.7126877818181856
Inchi InChI=1S/C29H38O15/c1-39-15-10-16(27(40-2)22(34)19(15)14(31)9-8-13-6-4-3-5-7-13)42-29-26(38)24(36)21(33)18(44-29)12-41-28-25(37)23(35)20(32)17(11-30)43-28/h3-7,10,17-18,20-21,23-26,28-30,32-38H,8-9,11-12H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
Smiles COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Xlogp -0.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C29H38O15

  • 1. Outgoing r'ship FOUND_IN to/from Commiphora Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Eucalyptus Staigeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Hylocereus Ocamponis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ipomopsis Polycladon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Mitrephora Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Peperomia Proctorii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Scilla Dracomontana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Xanthosoma Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients
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