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Fukanedone E

PubChem CID: 21593959

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Compound Synonyms FUKANEDONE E, (3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-((E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl)oxolan-2-one, (3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]oxolan-2-one, CHEMBL471594
Topological Polar Surface Area 86.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 687.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]oxolan-2-one
Prediction Hob 1.0
Xlogp 6.0
Molecular Formula C25H30O6
Prediction Swissadme 0.0
Inchi Key LHLJDPNWUZLDDY-YFWWFAMISA-N
Fcsp3 0.44
Logs -4.927
Rotatable Bond Count 8.0
Logd 4.172
Compound Name Fukanedone E
Prediction Hob Swissadme 0.0
Exact Mass 426.204
Formal Charge 0.0
Monoisotopic Mass 426.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 426.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Esol -5.992636445161291
Inchi InChI=1S/C25H30O6/c1-15(11-19-12-16(2)14-30-19)7-6-10-25(4)17(3)22(24(28)31-25)23(27)20-9-8-18(29-5)13-21(20)26/h7-9,12-14,17,22,26H,6,10-11H2,1-5H3/b15-7+/t17-,22+,25-/m1/s1
Smiles C[C@@H]1[C@H](C(=O)O[C@]1(C)CC/C=C(\C)/CC2=CC(=CO2)C)C(=O)C3=C(C=C(C=C3)OC)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Ferula Alliacea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ferula Ammoniacum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ferula Arrigonii (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ferula Asafoetida (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ferula Assafoetida (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Borealis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ferula Foetida (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Ferula Galbaniflua (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ferula Gummosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ferula Jaeschkeana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ferula Kuhistanica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ferula Moschata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ferula Narther (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ferula Narthex (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ferula Oopoda (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ferula Ovina (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ferula Persica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ferula Polyantha (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ferula Transiliensis (Plant) Rel Props:Reference:
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