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(-)-Repandine

PubChem CID: 10031631

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Compound Synonyms (-)-repandine, CHEMBL510022
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6O))))))))cc6))))))))C))))ccc6OC)))OC))))))))))))C
Heavy Atom Count 45.0
Scaffold Graph Node Level C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31
Isotope Atom Count 0.0
Molecular Complexity 963.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1S,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 6.3
Gsk 4 400 Rule False
Molecular Formula C37H40N2O6
Scaffold Graph Node Bond Level c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3
Prediction Swissadme 0.0
Inchi Key HGNHIFJNOKGSKI-VMPREFPWSA-N
Silicos It Class Insoluble
Fcsp3 0.3513513513513513
Logs -5.541
Rotatable Bond Count 3.0
Logd 4.022
Synonyms (-)repandine
Esol Class Poorly soluble
Functional Groups CN(C)C, cO, cOC, cOc
Compound Name (-)-Repandine
Prediction Hob Swissadme 0.0
Exact Mass 608.289
Formal Charge 0.0
Monoisotopic Mass 608.289
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 608.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.805023666666668
Inchi InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Nring 8.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Albertisia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Berberis Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Berberis Lambertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Berberis Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Berberis Orthobotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Berberis Tschonoskiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Cyclea Peltata (Plant) Rel Props:Reference:ISBN:9788185042145
  • 16. Outgoing r'ship FOUND_IN to/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Mahonia Borealis (Plant) Rel Props:Source_db:npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Michelia Champaca (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Thalictrum Atriplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Thalictrum Glandulosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Thalictrum Petaloideum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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