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4-[(1S,2'R,3R,5'S,6R)-1,3,5'-tris(4-hydroxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol

PubChem CID: 162973047

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Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 992.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 4-[(1S,2'R,3R,5'S,6R)-1,3,5'-tris(4-hydroxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
Prediction Hob 0.0
Xlogp 5.2
Molecular Formula C36H32O6
Prediction Swissadme 0.0
Inchi Key BWEKELKGSZWORZ-WGZBAJHCSA-N
Fcsp3 0.2222222222222222
Logs -4.349
Rotatable Bond Count 4.0
Logd 3.67
Compound Name 4-[(1S,2'R,3R,5'S,6R)-1,3,5'-tris(4-hydroxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
Prediction Hob Swissadme 0.0
Exact Mass 560.22
Formal Charge 0.0
Monoisotopic Mass 560.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 560.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.757162342857145
Inchi InChI=1S/C36H32O6/c1-21-32(22-2-10-26(37)11-3-22)42-35(25-8-16-29(40)17-9-25)36(21)19-18-30-31(20-36)34(24-6-14-28(39)15-7-24)41-33(30)23-4-12-27(38)13-5-23/h2-17,32-35,37-40H,1,18-20H2/t32-,33+,34-,35-,36+/m0/s1
Smiles C=C1[C@H](O[C@H]([C@@]12CCC3=C(C2)[C@@H](O[C@@H]3C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
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