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5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol

PubChem CID: 137345993

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Compound Synonyms Magnolianin, 147663-91-0
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 62.0
Isotope Atom Count 0.0
Molecular Complexity 1400.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
Prediction Hob 0.0
Xlogp 13.9
Molecular Formula C54H50O8
Prediction Swissadme 0.0
Inchi Key CEXVGDLGKOJDMY-CWKLFTOFSA-N
Fcsp3 0.1481481481481481
Logs -7.485
Rotatable Bond Count 19.0
Logd 5.225
Compound Name 5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
Prediction Hob Swissadme 0.0
Exact Mass 826.351
Formal Charge 0.0
Monoisotopic Mass 826.351
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 827.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -12.881090619354838
Inchi InChI=1S/C54H50O8/c1-6-11-35-16-22-41(23-17-35)59-48-33-40(32-46(56)52(48)57)53-51(34-58-47-27-21-38(14-9-4)29-44(47)43-28-37(13-8-3)20-26-45(43)55)62-54-49(30-39(15-10-5)31-50(54)61-53)60-42-24-18-36(12-7-2)19-25-42/h6-10,16-33,51,53,55-57H,1-5,11-15,34H2/t51-,53-/m1/s1
Smiles C=CCC1=CC=C(C=C1)OC2=CC(=CC3=C2O[C@@H]([C@H](O3)C4=CC(=C(C(=C4)OC5=CC=C(C=C5)CC=C)O)O)COC6=C(C=C(C=C6)CC=C)C7=C(C=CC(=C7)CC=C)O)CC=C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
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