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Roemerine

PubChem CID: 119204

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Compound Synonyms Roemerine, 548-08-3, Remerin, Remerine (alkaloid), Roemerin, l-Roemerine, (-)-roemerine, (-)-Aporheine, (R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline, Aporheine, (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, CHEMBL602275, CCRIS 3809, Roemerine-HBr, 6a-beta-Aporphine, 1,2-(methylenedioxy)-, CHEMBL483825, SCHEMBL17906539, 7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline #, CHEBI:187105, DTXSID701031685, NP156, BDBM50306886, NSC785164, AKOS040760679, NSC-785164, Roemerine (N-Methylanonaine, Remerine), (7aR)-7-Methyl-6,7,7a,8-tetrahydro-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)-, NCGC00163613-01, DA-57506, MS-23964, XR165784, HY-121793, CS-0083311, NS00094129, E88931, AJ-292/21168035, (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0(2),?.0?,(2)?.0(1)?,(1)?]icosa-1(20),2(6),7,14,16,18-hexaene
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 21.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles CNCCcc[C@H]6Ccccccc6-c%10ccc%14)OCO5
Heavy Atom Count 21.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
Isotope Atom Count 0.0
Molecular Complexity 414.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a., Q9NUW8, O97447, Q13951, Q9UBT6, P27695, P28335, P41595, P28223, P35348, P35368, P25100
Iupac Name (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT50, NPT1788, NPT1789, NPT221
Xlogp 3.3
Gsk 4 400 Rule True
Molecular Formula C18H17NO2
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Prediction Swissadme 0.0
Inchi Key JCTYWRARKVGOBK-CQSZACIVSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3333333333333333
Logs -3.655
Rotatable Bond Count 0.0
Logd 2.812
Synonyms (r)-roemerine, remerin, remerine, roemerin, roemerine
Esol Class Moderately soluble
Functional Groups CN(C)C, c1cOCO1
Compound Name Roemerine
Prediction Hob Swissadme 0.0
Exact Mass 279.126
Formal Charge 0.0
Monoisotopic Mass 279.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 279.3
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 -4.073758942857143
Inchi InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
Smiles CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)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 Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agathosma Bisulca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084
  • 6. Outgoing r'ship FOUND_IN to/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Brickellia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Horsfieldia Iryaghedhi (Plant) Rel Props:Source_db:npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Hymenoxys Ivesiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Karwinskia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788185042145
  • 30. Outgoing r'ship FOUND_IN to/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Maytenus Octogona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Medicago Hispida (Plant) Rel Props:Source_db:npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Passiflora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Remirea Maritima (Plant) Rel Props:Reference:ISBN:9788185042084
  • 46. Outgoing r'ship FOUND_IN to/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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