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3,4-Bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one

PubChem CID: 162952745

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Prediction Swissadme 1.0
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Inchi Key ARQURIMKGVUGBH-UHFFFAOYSA-N
Fcsp3 0.95
Rotatable Bond Count 6.0
Synonyms (-)-Matairesinol, (8R,8'R)-(-)-Matairesinol, 2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R-trans)-, 2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-, 3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone, Artigenin congener, dihydro-3,4-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-(3R-trans)-2(3H)-furanone, dihydro-3,4-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-(3R,4R)-2(3H)-furanone, Matairesinol
Heavy Atom Count 26.0
Compound Name 3,4-Bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one
Description Matairesinol is a plant lignan. It occurs with secoisolariciresinol in numerous foods such as oil seeds, whole grains, vegetables, and fruits. (-)-Matairesinol is found in many foods, some of which are caraway, pecan nut, cereals and cereal products, and longan.
Prediction Hob Swissadme 1.0
Exact Mass 370.236
Formal Charge 0.0
Monoisotopic Mass 370.236
Isotope Atom Count 0.0
Molecular Complexity 469.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 370.5
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 0.0
Iupac Name 3,4-bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -2.7742132000000006
Inchi InChI=1S/C20H34O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h12-19,21-22H,3-11H2,1-2H3
Smiles COC1CC(CCC1O)CC2COC(=O)C2CC3CCC(C(C3)OC)O
Xlogp 1.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C20H34O6

  • 1. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all
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