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Thalicpureine

PubChem CID: 10430190

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Compound Synonyms Thalicpureine, N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine, 218900-91-5, 7P95NU5N3M, UNII-7P95NU5N3M, 2,3,4,6,7-Pentamethoxy-N-methyl-1-phenanthreneethanamine, 1-Phenanthreneethanamine, 2,3,4,6,7-pentamethoxy-N-methyl-, Methyl(2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl)amine, methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine, CHEMBL464772, VMIFHEUVQQHIOK-UHFFFAOYSA-, CHEBI:143869, DTXSID301201969, 2,3,4,6,7-Pentamethoxy-1-(2-methylaminoethyl)phenanthrene, 2,3,4,6,7-Pentamethoxy-N-methyl-1-phenanthrenemethanamine, 9CI, N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethan-1-amine, InChI=1/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3
Topological Polar Surface Area 58.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 28.0
Description Alkaloid from the leaves of Annona purpurea (soncoya). Thalicpureine is found in beverages and fruits.
Isotope Atom Count 0.0
Molecular Complexity 478.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C22H27NO5
Prediction Swissadme 1.0
Inchi Key VMIFHEUVQQHIOK-UHFFFAOYSA-N
Fcsp3 0.3636363636363636
Logs -3.477
Rotatable Bond Count 8.0
Logd 3.164
Synonyms 2,3,4,6,7-Pentamethoxy-1-(2-methylaminoethyl)phenanthrene, 2,3,4,6,7-Pentamethoxy-N-methyl-1-phenanthrenemethanamine, 9CI
Compound Name Thalicpureine
Prediction Hob Swissadme 1.0
Exact Mass 385.189
Formal Charge 0.0
Monoisotopic Mass 385.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 385.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.661152
Inchi InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3
Smiles CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Annona Atemoya (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Annona Bullata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Annona Cherimolia (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Annona Haematantha (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Annona Rensoniana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Annona Spinescens (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Annona Stenophylla (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Bauhinia Purpurea (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Cyathocline Purpurea (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Dalea Purpurea (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Dioscorea Purpurea (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Echinacea Purpurea (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Fritillaria Ebeiensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Galega Purpurea (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Garcinia Purpurea (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Gentiana Purpurea (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Hypoestes Purpurea (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ilex Purpurea (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Neonauclea Purpurea (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Oxalis Purpurea (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Rhamnus Purpurea (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Roscoea Purpurea (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Sarracenia Purpurea (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Stevia Purpurea (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Tephorisa Purpurea (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Tephrosia Purpurea (Plant) Rel Props:Reference:
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