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[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate

PubChem CID: 14861259

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Compound Synonyms CHEMBL463895
Topological Polar Surface Area 216.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 968.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Xlogp 1.8
Molecular Formula C27H28O14
Prediction Swissadme 0.0
Inchi Key CKEPCIVNAQZGCM-IBLDPMEOSA-N
Fcsp3 0.3333333333333333
Logs -3.032
Rotatable Bond Count 12.0
Logd 0.512
Compound Name [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 576.148
Formal Charge 0.0
Monoisotopic Mass 576.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 576.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -3.9918287658536604
Inchi InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/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)O)O)O)O)O)OC(=O)C)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

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