Sparteine
PubChem CID: 644020
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| Compound Synonyms | Sparteine, (-)-Sparteine, 90-39-1, lupinidine, L-SPARTEINE, Esparteina, (-)-Lupinidine, Genisteine Alkaloid, Lupinidin, Spartein, Sparteina, Sparteinum, Sparteine [INN], 6beta,7alpha,9alpha,11alpha-Pachycarpine, 6-beta,7-alpha,9-alpha,11-alpha-Pachycarpine, DTXSID4023591, CHEBI:28827, UNII-298897D62S, EINECS 201-988-8, DTXCID403591, 298897D62S, (7S,7aR,14S,14aS)-Tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine, [7S-(7alpha,7aalpha,14alpha,14abeta)]-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, 7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-, (7S-(7alpha,7aalpha,14alpha,14abeta))-, 7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-, Sparteine (-), (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane, (7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, 7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S,7AR,14S,14AS), 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, [7S-(7alpha,7aalpha,14alpha,14abeta)]-, SMR000059203, Sparteina [DCIT], Sparteine, (-)-Isomer, Sparteinum [INN-Latin], Esparteina [INN-Spanish], (-)sparteine, CAS-90-39-1, (-) sparteine, NCGC00016346-01, sparteine-(-), (7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, (7S-(7alpha,7aalpha,14alpha,14abeta))-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, Prestwick_426, SPARTEINE [MI], Prestwick3_000618, Sparteine (6CI,8CI), SPARTEINE [WHO-DD], (-)-Sparteine (Standard), SCHEMBL79043, BSPBio_000556, 7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-, MLS000028889, MLS002207055, BPBio1_000612, CHEMBL1908847, C01BA04, Sparteine, (7S-(7alpha,7aalpha,14alpha,14abeta))-Isomer, HMS2096L18, HY-W012185R, Tox21_110386, s9142, AKOS016012217, Tox21_110386_1, CCG-266824, CS-W012901, DB06727, HY-W012185, (-)-Sparteine, >=98.0% (GC), NCGC00142614-01, NCGC00181124-02, 1ST168091, NS00008083, A11625, Q419552, (7S,7aR,14S,14aS)-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, 201-988-8 |
|---|---|
| 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 | Q03164 |
| Iupac Name | (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| 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-ZQDZILKHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.887 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.679 |
| Synonyms | (-)-sparteine, sparteine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C |
| Compound Name | Sparteine |
| 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_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cuscuta Reflexa (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lupinus Micranthus (Plant) Rel Props:Reference:ISBN:9780387706375 - 8. Outgoing r'ship
FOUND_INto/from Lupinus Mutabilis (Plant) Rel Props:Reference:ISBN:9780387706375 - 9. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pistia Stratiotes (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference:ISBN:9788185042138 - 14. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042138 - 15. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Reference:ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all