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[(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

PubChem CID: 163194095

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Topological Polar Surface Area 286.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 985.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C29H36O17
Prediction Swissadme 0.0
Inchi Key IKASMYQBXBUEQS-XDNXTJLJSA-N
Fcsp3 0.4827586206896552
Logs -1.635
Rotatable Bond Count 12.0
Logd -0.499
Compound Name [(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 656.195
Formal Charge 0.0
Monoisotopic Mass 656.195
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 656.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Esol -1.9763014782608725
Inchi InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-/m0/s1
Smiles C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@@H](C4=CC(=C(C=C4)O)O)O)CO)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Lasiopetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alstonia Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Asphodeline Damascena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Brodiaea Californica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cyathula Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eucalyptus Kitsoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphrasia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Exochorda Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Himantoglossum Hircinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Kopsia Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Lepidophorum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Myristica Malabarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Notholaena Lemmonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Plectranthus Lanuginosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Populus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Rhodanthe Maryonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Rhododendron Campylocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Scabiosa Comosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Scapania Aequiloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Solanum Pseudopersicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Stephania Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Toddalia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
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