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methyl 2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate

PubChem CID: 5317208

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 48.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCC3CCCCC312
Np Classifier Class Indolizidine alkaloids
Deep Smiles COCCC=CCC6)NCC5))CCcc6ccC=O)OC)))cc6)OC
Heavy Atom Count 25.0
Classyfire Class Erythrina alkaloids
Scaffold Graph Node Level C1CCC2C(C1)CCN1CCC3CCCCC321
Classyfire Subclass Erythrinanes
Isotope Atom Count 0.0
Molecular Complexity 562.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl 2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C20H25NO4
Scaffold Graph Node Bond Level C1=C2CCN3CCc4ccccc4C23CCC1
Prediction Swissadme 1.0
Inchi Key PPFOELFAZNRRHY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.55
Logs -3.368
Rotatable Bond Count 4.0
Logd 3.173
Synonyms erythroculine
Esol Class Soluble
Functional Groups CC=C(C)C, CN(C)C, COC, cC(=O)OC, cOC
Compound Name methyl 2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate
Prediction Hob Swissadme 1.0
Exact Mass 343.178
Formal Charge 0.0
Monoisotopic Mass 343.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 343.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.2625226000000005
Inchi InChI=1S/C20H25NO4/c1-23-15-5-4-14-7-9-21-8-6-13-10-18(24-2)16(19(22)25-3)11-17(13)20(14,21)12-15/h4,10-11,15H,5-9,12H2,1-3H3
Smiles COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CC3)OC)C(=O)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Anamirta Cocculus (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cocculus Diversifolius (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cocculus Hirsutus (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cocculus Indicus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cocculus Orbiculatus (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cocculus Pendulus (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cocculus Sarmentosus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cocculus Trilobus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Papaver Album (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Papaver Argemone (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Papaver Bracteatum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Papaver Caucasicum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Papaver Commutatum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Papaver Dubium (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Papaver Fugax (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Papaver Glaucum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Papaver Hybrid (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Papaver Hybridum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Papaver Nudicaule (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Papaver Pseudocanescens (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Papaver Radicatum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Papaver Rhoeas (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Papaver Sommiferum (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Papaver Tatricum (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Primula Auricula (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Primula Elatior (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Primula Farinosa (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Primula Grandiflora (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Primula Hirsuta (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Primula Integrifolia (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Primula Macrophylla (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Primula Malacoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Primula Mistassinica (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Primula Modesta (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Primula Obconica (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Primula Pulverulenta (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Primula Rosea (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Primula Viscosa (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Sapindus Laurifolius (Plant) Rel Props:Reference:
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