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

PubChem CID: 162876190

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Prediction Swissadme 0.0
Topological Polar Surface Area 244.0
Hydrogen Bond Donor Count 8.0
Inchi Key NUAXNMVGZRUGJX-GWLKOKRZSA-N
Fcsp3 0.5161290322580645
Rotatable Bond Count 14.0
Heavy Atom Count 47.0
Compound Name [(2R,3R,4S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-3-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 668.232
Formal Charge 0.0
Monoisotopic Mass 668.232
Isotope Atom Count 0.0
Molecular Complexity 985.0
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 668.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3R,4S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-3-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -3.1623351702127684
Inchi InChI=1S/C31H40O16/c1-41-20-12-15(4-7-18(20)34)5-8-23(36)44-14-22-28(42-2)29(47-31-26(39)25(38)24(37)21(13-32)45-31)27(40)30(46-22)43-10-9-16-3-6-17(33)19(35)11-16/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22+,24+,25+,26-,27-,28+,29-,30+,31-/m0/s1
Smiles CO[C@@H]1[C@H](O[C@H]([C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC
Xlogp -0.1
Defined Bond Stereocenter Count 1.0
Molecular Formula C31H40O16

  • 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 Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Asphodeline Damascena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Brodiaea Californica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cyathula Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Kitsoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Euphrasia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Exochorda Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Himantoglossum Hircinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Kopsia Longiflora (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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