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2'''-Episilvestrol

PubChem CID: 11679084

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Compound Synonyms 2'''-episilvestrol, CHEMBL1651030, CHEBI:70455, 5'-Episilvestrol, 5''''''-episilvestrol, BDBM50335578, Q27138791, methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Topological Polar Surface Area 172.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id Q04206, n.a.
Iupac Name methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C34H38O13
Prediction Swissadme 0.0
Inchi Key GVKXFVCXBFGBCD-GTDORJALSA-N
Fcsp3 0.4411764705882353
Logs -4.447
Rotatable Bond Count 11.0
Logd 2.335
Compound Name 2'''-Episilvestrol
Prediction Hob Swissadme 0.0
Exact Mass 654.231
Formal Charge 0.0
Monoisotopic Mass 654.231
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 654.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -4.489527255319151
Inchi InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31+,32-,33+,34+/m1/s1
Smiles CO[C@@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O
Nring 6.0
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:Source_db:cmaup_ingredients;npass_chem_all
  • 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:Reference:
  • 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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