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Jatrorrhizine iodide

PubChem CID: 5459338

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Compound Synonyms 1168-00-9, JATRORRHIZINE IODIDE, NSC93137, 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, iodide, Jatrorrhizine, iodide, Neprotin iodide, Jateorrhizine iodide, Yatrorizine iodide, 7,8,13,13a-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium iodide, CHEMBL1990190, NSC-93137, FJ66094, AC-34932, 7,8,13,13alpha-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium
Topological Polar Surface Area 51.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 461.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, iodide
Prediction Hob 1.0
Molecular Formula C20H20INO4
Prediction Swissadme 0.0
Inchi Key OZWLOJDPSVFYPW-UHFFFAOYSA-N
Fcsp3 0.25
Logs -3.909
Rotatable Bond Count 3.0
Logd 3.469
Compound Name Jatrorrhizine iodide
Prediction Hob Swissadme 0.0
Exact Mass 465.044
Formal Charge 0.0
Monoisotopic Mass 465.044
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 465.3
Covalent Unit Count 2.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.7891486307692315
Inchi InChI=1S/C20H19NO4.HI/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3, /h4-5,8-11H,6-7H2,1-3H3, 1H
Smiles COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[I-]
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Berberis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Diaphana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Berberis Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Coptis Gulinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Coptis Linearisepala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Coptis Omeiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Coptis Teetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Stephania Viridiflavens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Thalictrum Atriplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Thalictrum Glandulosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Thalictrum Petaloideum (Plant) Rel Props:Source_db:npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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