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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 24862644

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Topological Polar Surface Area 284.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1540.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C42H44O19
Prediction Swissadme 0.0
Inchi Key LVFWZZFIRQCFMJ-DYUFTDJRSA-N
Fcsp3 0.3333333333333333
Logs -3.478
Rotatable Bond Count 20.0
Logd 1.993
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 852.248
Formal Charge 0.0
Monoisotopic Mass 852.248
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 852.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 3.0
Esol -5.581789655737708
Inchi InChI=1S/C42H44O19/c1-23(44)57-39-38(53)36(51)31(20-43)58-41(39)61-42(22-56-34(49)16-8-24-3-11-27(45)12-4-24)40(59-35(50)18-9-25-5-13-28(46)14-6-25)37(52)32(60-42)21-55-33(48)17-10-26-7-15-29(47)30(19-26)54-2/h3-19,31-32,36-41,43,45-47,51-53H,20-22H2,1-2H3/b16-8+,17-10+,18-9+/t31-,32-,36-,37-,38+,39-,40+,41-,42+/m1/s1
Smiles CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[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)COC(=O)/C=C/C5=CC=C(C=C5)O)CO)O)O
Nring 5.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Boehmeria Nivea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Tetragonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crotalaria Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Poilanei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dasymaschalon Sootepense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dictyoloma Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Euonymus Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Felicia Erigeroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Guatteria Melosma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lupinus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Lygodium Flexuosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saccharum Spontaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Securinega Melanthesoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients
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