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alpha-ISOSPARTEINE

PubChem CID: 92759

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Compound Synonyms Genisteine, alpha-Isosparteine, Genisteine-alkaloid, alpha-Isospartein, alpha-Sparteine, 446-95-7, Isosparteine, alpha-, 11-Isosparteine, (-)-alpha-Isosparteine, 6beta-sparteine, UNII-94BIS8AH96, l-alpha-isosparteine, 94BIS8AH96, EINECS 207-177-5, NSC 366737, CHEBI:81074, (-)-Sparteine, .alpha.-Isospartein, .alpha.-Isosparteine, (1S,2R,9S,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane, NSC-366737, 7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S,7AR,14S,14AR)-, alpha Isosparteine, (1S,2R,9S,10R)-7,15-diazatetracyclo(7.7.1.0(2,7).0(10,15))heptadecane, (1S,2R,9S,10R)-7,15-diazatetracyclo[7.7.1.0(2,7).0(10,15)]heptadecane, (7S,7aR,14S,14aR)-dodecahydro-2H,6H-7,14-methanodipyrido(1,2-a:1',2'-e)(1,5)diazocine, (7S,7aR,14S,14aR)-dodecahydro-2H,6H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine, CAS-90-39-1, NCGC00016346-01, SCHEMBL5002193, alpha-ISOSPARTEINE, (-)-, CHEMBL1328708, DTXSID601126235, 7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S-(7.ALPHA.,7A.ALPHA.,14.ALPHA.,14A.ALPHA.))-, SPARTEINE L-alpha-ISOSPARTEINE, TNP00166, AKOS015840978, FG65701, FS-6931, NCGC00017262-01, 7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-, (7S-(7alpha,7aalpha,14alpha,14aalpha))-, NS00094222, SPARTEINE L-.ALPHA.-ISOSPARTEINE [MI], 11-Isosparteine, l-beta-Isosparteine (Alkaloid), C17418, Q27271670, (7S,7aR,14S,14aR)-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1a(2),2a(2)-e][1,5]diazocine, (7S-(7.ALPHA.,7A.ALPHA.,14.ALPHA.,14A.ALPHA.))-DODECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, (7S-(7alpha,7aalpha,14alpha,14aalpha))-Dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, 207-177-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 6.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CC2CC2CCCCC21
Np Classifier Class Quinolizidine alkaloids
Deep Smiles CCC[C@H]NC6)C[C@@H]C[C@H]6CN[C@@H]6CCCC6
Heavy Atom Count 17.0
Classyfire Class Lupin alkaloids
Scaffold Graph Node Level C1CCN2CC3CC(CN4CCCCC34)C2C1
Classyfire Subclass Sparteine, lupanine, and related alkaloids
Isotope Atom Count 0.0
Molecular Complexity 263.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P02545, P10635, Q92830
Iupac Name (1S,2R,9S,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT483, NPT110
Xlogp 2.5
Gsk 4 400 Rule True
Molecular Formula C15H26N2
Scaffold Graph Node Bond Level C1CCN2CC3CC(CN4CCCCC34)C2C1
Prediction Swissadme 0.0
Inchi Key SLRCCWJSBJZJBV-BYNSBNAKSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -1.886
Rotatable Bond Count 0.0
Logd 2.401
Synonyms alpha-isosparteine, isosparteine, isosparteine, alpha
Esol Class Soluble
Functional Groups CN(C)C
Compound Name alpha-ISOSPARTEINE
Prediction Hob Swissadme 0.0
Exact Mass 234.21
Formal Charge 0.0
Monoisotopic Mass 234.21
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 234.38
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.8933994
Inchi InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1
Smiles C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4
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 Brickellia Cylindracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Calocephalus Citreus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Crotalaria Medicaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eria Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Stenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Genista Pichisermolliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Polyalthia Barnesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Psychotria St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rothia Indica (Plant) Rel Props:Reference:ISBN:9788185042138
  • 13. Outgoing r'ship FOUND_IN to/from Rubus Lambertianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Sidastrum Burrerense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Stevia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Striga Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Yucca Recurvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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