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Obovatal

PubChem CID: 6439677

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Compound Synonyms Obovatal, 83864-77-1, 3,4-Dihydroxy-5-(4-allylphenoxy)cinnamic aldehyde, (E)-3-[3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl]prop-2-enal, CHEMBL242530, 2-Propenal, 3-(3,4-dihydroxy-5-(4-(2-propenyl)phenoxy)phenyl)-, (E)-, (E)-3-(3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl)prop-2-enal, SCHEMBL3383286, BDBM50210455, 3-(3-(4-allylphenoxy)-4,5-dihydroxyphenyl)acrylaldehyde, (E)-3-(3-(4-Allylphenoxy)-4,5-dihydroxyphenyl)acrylaldehyde
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 385.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P08253
Iupac Name (E)-3-[3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl]prop-2-enal
Prediction Hob 1.0
Target Id NPT568
Xlogp 3.7
Molecular Formula C18H16O4
Prediction Swissadme 0.0
Inchi Key KGHJODCHEIEYBP-HWKANZROSA-N
Fcsp3 0.0555555555555555
Logs -3.932
Rotatable Bond Count 6.0
Logd 3.123
Compound Name Obovatal
Prediction Hob Swissadme 0.0
Exact Mass 296.105
Formal Charge 0.0
Monoisotopic Mass 296.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 296.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -4.0158327636363635
Inchi InChI=1S/C18H16O4/c1-2-4-13-6-8-15(9-7-13)22-17-12-14(5-3-10-19)11-16(20)18(17)21/h2-3,5-12,20-21H,1,4H2/b5-3+
Smiles C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)/C=C/C=O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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