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

PubChem CID: 11005529

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Compound Synonyms CHEMBL458900
Topological Polar Surface Area 180.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 601.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2R,3R,4S,5S,6R)-2-[(3R,5R)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C25H34O10
Prediction Swissadme 0.0
Inchi Key PQPQHRILMGMCBX-ULBMCJIESA-N
Fcsp3 0.52
Logs -2.236
Rotatable Bond Count 11.0
Logd 0.566
Compound Name (2R,3R,4S,5S,6R)-2-[(3R,5R)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 494.215
Formal Charge 0.0
Monoisotopic Mass 494.215
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 494.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.259143685714286
Inchi InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-14-1-6-16(27)7-2-14)12-17(28)8-3-15-5-10-19(29)20(30)11-15/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1
Smiles C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Jacquemontii (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Androsace Umbellata (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Opopanax Chironium (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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