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Smilaside E

PubChem CID: 11722056

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Compound Synonyms SMILASIDE E, ((2S,3S,4R,5R)-2-((2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-4-hydroxy-3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxolan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL507530, 870296-12-1
Topological Polar Surface Area 293.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1600.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 1.9
Molecular Formula C43H46O20
Prediction Swissadme 0.0
Inchi Key OEURWVSBRKOOJG-OVPSZRCZSA-N
Fcsp3 0.3488372093023256
Logs -3.591
Rotatable Bond Count 21.0
Logd 1.942
Compound Name Smilaside E
Prediction Hob Swissadme 0.0
Exact Mass 882.258
Formal Charge 0.0
Monoisotopic Mass 882.258
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 882.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 3.0
Esol -5.329618771428573
Inchi InChI=1S/C43H46O20/c1-23(44)57-20-32-37(51)39(53)40(54)42(60-32)63-43(22-59-35(49)15-8-24-4-11-27(45)12-5-24)41(61-36(50)17-10-26-7-14-29(47)31(19-26)56-3)38(52)33(62-43)21-58-34(48)16-9-25-6-13-28(46)30(18-25)55-2/h4-19,32-33,37-42,45-47,51-54H,20-22H2,1-3H3/b15-8+,16-9+,17-10+/t32-,33-,37-,38-,39+,40-,41+,42-,43+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Boswellia Glabra (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Bougainvillea Glabra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Dioscorea Glabra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Herniaria Glabra (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Hopea Glabra (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Horsfieldia Glabra (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Hypochoeris Glabra (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Indigofera Glabra (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Malpighia Glabra (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Mussaenda Glabra (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Smilax Aristolochiifolia (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Smilax Aspera (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Smilax Bracteata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Smilax Elegans (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Smilax Lancaefolia (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Smilax Macrophylla (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Smilax Menispermoidea (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Smilax Myosotiflora (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Smilax Ovalifolia (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Smilax Perfoliata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Smilax Prolifera (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Smilax Sieboldii (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Smilax Wightii (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Smilax Zeylanica (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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