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

PubChem CID: 11005885

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Compound Synonyms CHEMBL518704
Topological Polar Surface Area 190.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 654.0
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-hydroxy-3-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C26H36O11
Prediction Swissadme 0.0
Inchi Key REBVNKVLUNZIRF-VZDPZUTLSA-N
Fcsp3 0.5384615384615384
Logs -2.316
Rotatable Bond Count 12.0
Logd 0.554
Compound Name (2R,3R,4S,5S,6R)-2-[(3R,5R)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 524.226
Formal Charge 0.0
Monoisotopic Mass 524.226
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 524.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.352990600000001
Inchi InChI=1S/C26H36O11/c1-35-21-11-15(5-9-19(21)30)3-7-17(36-26-25(34)24(33)23(32)22(13-27)37-26)12-16(28)6-2-14-4-8-18(29)20(31)10-14/h4-5,8-11,16-17,22-34H,2-3,6-7,12-13H2,1H3/t16-,17-,22-,23-,24+,25-,26-/m1/s1
Smiles COC1=C(C=CC(=C1)CC[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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