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(3E,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

PubChem CID: 11165431

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Compound Synonyms SCHEMBL12798380, HY-N11069, (3E,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Topological Polar Surface Area 72.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 592.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C22H22O7
Prediction Swissadme 1.0
Inchi Key CJLVKDPRUXBTJQ-PLWLOYALSA-N
Fcsp3 0.3181818181818182
Logs -5.485
Rotatable Bond Count 6.0
Logd 3.52
Compound Name (3E,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Prediction Hob Swissadme 1.0
Exact Mass 398.137
Formal Charge 0.0
Monoisotopic Mass 398.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 398.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -4.563955096551725
Inchi InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients
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