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Pronuciferine

PubChem CID: 200480

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Compound Synonyms Pronuciferine, (+)-Pronuciferine, Milthanthine, N-Methylstepharine, Pronuciferin, N,O-Dimethylcrotonosine, 2128-60-1, CHEBI:42, 860X46GII1, PRONUCIFERINE, (+)-, UNII-860X46GII1, Spiro(2,5-cyclohexadiene-1,7'-1'H-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-, (R)-, (4R)-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one, (8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one, SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (8'AR)-, SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (R)-, Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-, (R)-, (4R)-10,11-dimethoxy-5-methylspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-one, (8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro(cyclohexa-2,5-diene-1,7'-cyclopenta(ij)isoquinolin)-4-one, CHEMBL237766, DTXSID60943782, NSC628007, AKOS040753619, NSC-628007, NCI60_009013, C09611, AE-508/21135043, Q27105211, 5',6'-Dimethoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]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)CC1CCCC3CCCC2C31
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COccOC))cccc6CC=CC=O)C=C6)))))C[C@H]5NCC9))C
Heavy Atom Count 23.0
Classyfire Class Proaporphines
Scaffold Graph Node Level OC1CCC2(CC1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 539.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a.
Iupac Name (4R)-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.5
Gsk 4 400 Rule True
Molecular Formula C19H21NO3
Scaffold Graph Node Bond Level O=C1C=CC2(C=C1)CC1NCCc3cccc2c31
Prediction Swissadme 1.0
Inchi Key WUYQEGNOQLRQAQ-CQSZACIVSA-N
Silicos It Class Soluble
Fcsp3 0.4210526315789473
Logs -1.887
Rotatable Bond Count 2.0
Logd 1.52
Synonyms (+)-pronuciferine, (+)pronuciferine, n-methylstepharine, nuciferine, pro, pronuciferine
Esol Class Soluble
Functional Groups CN(C)C, O=C1C=CCC=C1, cOC
Compound Name Pronuciferine
Prediction Hob Swissadme 1.0
Exact Mass 311.152
Formal Charge 0.0
Monoisotopic Mass 311.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 311.4
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 -3.43180567826087
Inchi InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC
Nring 4.0
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 Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Brickellia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Horsfieldia Iryaghedhi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Hymenoxys Ivesiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Karwinskia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Maytenus Octogona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Medicago Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Passiflora Coccinea (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Schisandra Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Thalictrum Pedunculatum (Plant) Rel Props:Reference:ISBN:9788172363093
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