Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015859

Phytochemical name: (+)-Sparteine

Synonymous chemical names:
Pachycarpine, (+)-sparteine, pachycarpine

External chemical identifiers:
CID:CID_7014, ChEMBL:CHEMBL412873, ZINC:ZINC000000156956, SureChEMBL:SCHEMBL847129, MolPort-003-873-295

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Chemical structure information

SMILES:
C1CC[C@@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2

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+/m1/s1

InChIKey:
SLRCCWJSBJZJBV-TUVASFSCSA-N

DeepSMILES:
CCC[C@@H]NC6)C[C@H]C[C@@H]6CN[C@@H]6CCCC6

Functional groups:
CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA001423, MSBNK-NaToxAq-NA001799, MSBNK-NaToxAq-NA001550, MSBNK-NaToxAq-NA001551, MSBNK-NaToxAq-NA001552, MSBNK-NaToxAq-NA001553, MSBNK-NaToxAq-NA001679, MSBNK-NaToxAq-NA001680, MSBNK-NaToxAq-NA001681, MSBNK-NaToxAq-NA001682, MSBNK-NaToxAq-NA001683, MSBNK-NaToxAq-NA001549, MSBNK-NaToxAq-NA001917, MSBNK-NaToxAq-NA001802, MSBNK-NaToxAq-NA001803, MSBNK-NaToxAq-NA001422, MSBNK-NaToxAq-NA001918, MSBNK-NaToxAq-NA001919, MSBNK-NaToxAq-NA001920, MSBNK-NaToxAq-NA001921, MSBNK-NaToxAq-NA002033, MSBNK-NaToxAq-NA002034, MSBNK-NaToxAq-NA002035, MSBNK-NaToxAq-NA002036, MSBNK-NaToxAq-NA002037, MSBNK-NaToxAq-NA001800, MSBNK-NaToxAq-NA001421, MSBNK-NaToxAq-NA001801, MSBNK-NaToxAq-NA001419, MSBNK-NaToxAq-NA001420, MSBNK-NaToxAq-NA000782, MSBNK-NaToxAq-NA000783, MSBNK-NaToxAq-NA000784, MSBNK-NaToxAq-NA000785, MSBNK-NaToxAq-NA000786, MSBNK-NaToxAq-NA000912, MSBNK-NaToxAq-NA000914, MSBNK-NaToxAq-NA000915, MSBNK-NaToxAq-NA000916, MSBNK-NaToxAq-NA001040, MSBNK-NaToxAq-NA001041, MSBNK-NaToxAq-NA000913, MSBNK-NaToxAq-NA001043, MSBNK-NaToxAq-NA001042, MSBNK-NaToxAq-NA001292, MSBNK-NaToxAq-NA001291, MSBNK-NaToxAq-NA001289, MSBNK-NaToxAq-NA001171, MSBNK-NaToxAq-NA001290, MSBNK-NaToxAq-NA001169, MSBNK-NaToxAq-NA001168, MSBNK-NaToxAq-NA001167, MSBNK-NaToxAq-NA001044, MSBNK-NaToxAq-NA001170, MSBNK-NaToxAq-NA001293

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CC3CC(CN4CCCCC34)C2C1

Scaffold Graph/Node level:
C1CCN2CC3CC(CN4CCCCC34)C2C1

Scaffold Graph level:
C1CCC2C(C1)CC1CC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Sparteine, lupanine, and related alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 0.613

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Chemical structure download