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(2R,3R,4R,5R,6R)-2-[(3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 46905137

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Compound Synonyms CHEMBL1159483
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 563.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2R,3R,4R,5R,6R)-2-[(3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.7
Molecular Formula C25H34O9
Prediction Swissadme 0.0
Inchi Key WRUJLWFLDOUUHV-RZHUWFTBSA-N
Fcsp3 0.52
Logs -2.499
Rotatable Bond Count 11.0
Logd 1.512
Compound Name (2R,3R,4R,5R,6R)-2-[(3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 478.22
Formal Charge 0.0
Monoisotopic Mass 478.22
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 478.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.3942120705882366
Inchi InChI=1S/C25H34O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,19-32H,5-6,11-14H2/t19-,20-,21+,22-,23+,24+,25+/m0/s1
Smiles C1=CC(=CC=C1CC[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Betula Alnoides (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Betula Bhojpattra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Betula Ermanii (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Betula Exilis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Betula Mandshurica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Betula Maximowicziana (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Betula Papyrifera (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Betula Pubescens (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Betula Utilis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Euphrasia Platyphylla (Plant) Rel Props:Reference:
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