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Mecambrine

PubChem CID: 121336

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Compound Synonyms Mecambrine, Fugapavine, 1093-07-8, (-)-Mecambrine, (12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one, C09588, CHEBI:6705, DTXSID90911090, Q27107306, 3'-Methyl-2'a,3',4',5'-tetrahydro-2'H,8'H-spiro[cyclohexa-2,5-diene-1,1'-cyclopenta[ij][1,3]dioxolo[4,5-g]isoquinolin]-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2(CC1)CC1CCCC3CC4CCCC4C2C31
Np Classifier Class Isoquinoline alkaloids
Deep Smiles O=CC=CCC=C6))C[C@H]cc5cOCOc5cc9CCN%13C
Heavy Atom Count 22.0
Classyfire Class Proaporphines
Scaffold Graph Node Level OC1CCC2(CC1)CC1NCCC3CC4OCOC4C2C31
Isotope Atom Count 0.0
Molecular Complexity 553.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.4
Gsk 4 400 Rule True
Molecular Formula C18H17NO3
Scaffold Graph Node Bond Level O=C1C=CC2(C=C1)CC1NCCc3cc4c(c2c31)OCO4
Prediction Swissadme 0.0
Inchi Key NMVDXQMYKKNYFO-ZDUSSCGKSA-N
Silicos It Class Soluble
Fcsp3 0.3888888888888889
Logs -2.103
Rotatable Bond Count 0.0
Logd 1.659
Synonyms mecambrine
Esol Class Soluble
Functional Groups CN(C)C, O=C1C=CCC=C1, c1cOCO1
Compound Name Mecambrine
Prediction Hob Swissadme 0.0
Exact Mass 295.121
Formal Charge 0.0
Monoisotopic Mass 295.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 295.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.397463381818182
Inchi InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1
Smiles CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Andrographis Herba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Corydalis Bungeanae (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ephedra Herba (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Hedyotis Diffusae (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Papaver Album (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Papaver Argemone (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Papaver Bracteatum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Papaver Caucasicum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Papaver Commutatum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Papaver Dubium (Plant) Rel Props:Reference:ISBN:9788172362461
  • 15. Outgoing r'ship FOUND_IN to/from Papaver Fugax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Papaver Glaucum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Papaver Hybrid (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Papaver Hybridum (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Papaver Nudicaule (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Papaver Pseudocanescens (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Papaver Radicatum (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Papaver Rhoeas (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Papaver Sommiferum (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Papaver Tatricum (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Piptostigma Fugax (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Polypodium Aureum (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Polypodium Vulgare (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Torreya Nucifera (Plant) Rel Props:Reference:
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