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8B-O-Methylrocaglaol

PubChem CID: 21670100

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Compound Synonyms 8B-O-Methylrocaglaol, (1R,3S,3aR,8bS)-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-1-ol, (1R,3S,3aR,8bS)-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol, CHEMBL2331822
Topological Polar Surface Area 66.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 659.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q04206
Iupac Name (1R,3S,3aR,8bS)-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C27H28O6
Prediction Swissadme 1.0
Inchi Key OLHDAACFTXKKEU-CYUUXAIJSA-N
Fcsp3 0.3333333333333333
Logs -5.438
Rotatable Bond Count 6.0
Logd 3.712
Compound Name 8B-O-Methylrocaglaol
Prediction Hob Swissadme 1.0
Exact Mass 448.189
Formal Charge 0.0
Monoisotopic Mass 448.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 448.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.959429363636364
Inchi InChI=1S/C27H28O6/c1-29-19-12-10-18(11-13-19)26-21(17-8-6-5-7-9-17)16-24(28)27(26,32-4)25-22(31-3)14-20(30-2)15-23(25)33-26/h5-15,21,24,28H,16H2,1-4H3/t21-,24+,26-,27+/m0/s1
Smiles COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)OC)O)C5=CC=CC=C5
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Argentea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Australiensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aglaia Cordata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aglaia Dasyclada (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aglaia Edulis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aglaia Elaeagnoidea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aglaia Elliptifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aglaia Forbesii (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aglaia Formosana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aglaia Foveolata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Aglaia Grandis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aglaia Hiernii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aglaia Lawii (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Aglaia Laxiflora (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aglaia Leucophylla (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aglaia Meridionalis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aglaia Odorata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aglaia Odoratissima (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Aglaia Pirifera (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Aglaia Pyramidata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Aglaia Roxburghiana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Aglaia Rubiginosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Aglaia Spectabilis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Aglaia Tomentosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Aglaia Tsangii (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Aglaia Urghiana (Plant) Rel Props:Reference:
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