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2,3-bis(4-Hydroxy-3-methoxybenzyl)butane-1,4-diol

PubChem CID: 586372

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Compound Synonyms 2,3-bis(4-Hydroxy-3-methoxybenzyl)butane-1,4-diol, 3688-23-1, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol, rac Secoisolariciresinol-d6, 1346603-90-4, Compound NP-001302, SCHEMBL325398, CHEMBL476284, MEGxp0_000477, 2,3-Divanillyl-1,4-butanediol, ACon1_000226, DTXSID60342978, DTXSID90869966, PUETUDUXMCLALY-UHFFFAOYSA-N, HMS3394G03, 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, 1,4-Butanediol, 2,3-divanillyl-, AKOS040740068, NCGC00180763-01, DB-226786, BRD-A78770087-001-01-6, (4-(4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)butyl)-2-methoxyphenol)
Prediction Swissadme 0.0
Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Inchi Key PUETUDUXMCLALY-UHFFFAOYSA-N
Fcsp3 0.4
Rotatable Bond Count 9.0
Synonyms 2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol, 9CI, 4,4',9,9'-Tetrahydroxy-3,3'-dimethoxylignan, seco-Isolariciresinol
Heavy Atom Count 26.0
Compound Name 2,3-bis(4-Hydroxy-3-methoxybenzyl)butane-1,4-diol
Description Secoisolariciresinol is a member of the class of compounds known as dibenzylbutanediol lignans. Dibenzylbutanediol lignans are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Secoisolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Secoisolariciresinol can be found in a number of food items such as barley, wheat bread, broad bean, and poppy, which makes secoisolariciresinol a potential biomarker for the consumption of these food products. Secoisolariciresinol is a lignan, a type of phenylpropanoid. It is present in the water extract of silver fir wood, where its content is more than 5 % .
Prediction Hob Swissadme 0.0
Exact Mass 362.173
Formal Charge 0.0
Monoisotopic Mass 362.173
Isotope Atom Count 0.0
Molecular Complexity 356.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 362.4
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 0.0
Iupac Name 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.422154861538462
Inchi InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
Smiles COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O
Xlogp 2.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C20H26O6

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 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 Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 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 Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all
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