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[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[2-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-2-yl]methyl acetate

PubChem CID: 162818198

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Topological Polar Surface Area 290.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1390.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[2-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C36H42O20
Prediction Swissadme 0.0
Inchi Key XVTBNAWRRTWUHP-IJPGIQAPSA-N
Fcsp3 0.4722222222222222
Logs -4.246
Rotatable Bond Count 18.0
Logd 0.453
Compound Name [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[2-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 794.227
Formal Charge 0.0
Monoisotopic Mass 794.227
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 794.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.977185828571431
Inchi InChI=1S/C36H42O20/c1-15(37)49-13-25-33(51-17(3)39)28(44)30(46)35(54-25)53-24-11-8-20(21(41)9-6-19-7-10-23(48-5)22(42)12-19)27(43)32(24)56-36-31(47)29(45)34(52-18(4)40)26(55-36)14-50-16(2)38/h6-12,25-26,28-31,33-36,42-47H,13-14H2,1-5H3/b9-6+/t25-,26-,28-,29-,30-,31-,33-,34-,35-,36+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)OC)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)O)O)O)O)OC(=O)C
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Bisulcatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baccharoides Lasiopus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ballota Limbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bidens Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Bothriocline Ripensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Brachyglottis Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Calea Lantanoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Coronilla Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Drosera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Drummondita Hassellii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Dysosma Pleianthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Flindersia Xanthoxyla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Gomesa Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Lepidium Graminifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Lonchocarpus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients
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