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(+)-Eudesmin

PubChem CID: 73117

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Compound Synonyms Pinoresinol dimethyl ether, (+)-Eudesmin, 29106-36-3, Eudesmin, (+)-pinoresinol dimethyl ether, Pinoresinol, O,O-dimethyl-, 3TPV0HJ9B0, (3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan, NSC 35476, UNII-3TPV0HJ9B0, CHEBI:23, 526-06-7, Di-O-methylpinoresnol, (1S,3alphaR,4S,6alphaR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-C)furan, (1S,3aR,4S,6aR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan, (1S,3.ALPHA.R,4S,6.ALPHA.R)-1,4-BIS(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN, 1H,3H-Furo(3,4-c)furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1R-(1alpha,3aalpha,4alpha,6aalpha))-, AC1L2JAN, AC1Q70YM, (3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan, Dimethyl pinoresinol, O,O-Dimethylpinoresinol, SureCN12427086, 1,4-BIS(3,4-DIMETHOXYPHENYL)-HEXAHYDROFURO[3,4-C]FURAN, CHEMBL519099, SCHEMBL12427086, HY-N2180R, DTXSID50951699, 1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-(-)-, 1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, [1R-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-, 1H,3H-Furo[3,4-c]furan, 1.alpha.,4.alpha.-bis(3,4-dimethoxyphenyl)-3a.alpha.,4,6,6a.alpha.-tetrahydro-, HY-N2180, s9436, Pinoresinol dimethyl ether (Standard), AKOS002141813, CCG-268481, DA-76903, FP145260, MS-26384, 1ST179486, CS-0019488, Q27105196, 1H,3H-Furo(3,4-c)furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1alpha,3aalpha,4alpha,6aalpha)-(-)-, 1H,3H-Furo(3,4-c)furan, 1alpha,4alpha-bis(3,4-dimethoxyphenyl)-3aalpha,4,6,6aalpha-tetrahydro-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1
Np Classifier Class Furofuranoid lignans
Deep Smiles COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))OC
Heavy Atom Count 28.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level C1CCC(C2OCC3C2COC3C2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 457.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C22H26O6
Scaffold Graph Node Bond Level c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1
Prediction Swissadme 1.0
Inchi Key PEUUVVGQIVMSAW-RZTYQLBFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4545454545454545
Logs -4.193
Rotatable Bond Count 6.0
Logd 3.192
Synonyms pinoresinol dimethyl ether
Esol Class Moderately soluble
Functional Groups COC, cOC
Compound Name (+)-Eudesmin
Prediction Hob Swissadme 1.0
Exact Mass 386.173
Formal Charge 0.0
Monoisotopic Mass 386.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 386.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.009295657142858
Inchi InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
Smiles COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans

  • 1. Outgoing r'ship FOUND_IN to/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Baliospermum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Clinopodium Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Erythroxylum Novogranatense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Magnolia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Patens (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9788185042138
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