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(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol

PubChem CID: 46875817

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Compound Synonyms CHEMBL610676
Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 572.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C21H32O11
Prediction Swissadme 0.0
Inchi Key QJVVGCSWIOLQDG-RQBDADRMSA-N
Fcsp3 0.7142857142857143
Logs -2.375
Rotatable Bond Count 9.0
Logd -0.899
Compound Name (2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 460.194
Formal Charge 0.0
Monoisotopic Mass 460.194
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 460.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.3325012000000007
Inchi InChI=1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14+,15-,16+,17+,18-,19+,20+,21+/m0/s1
Smiles C[C@@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(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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