Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008022

Phytochemical name: Sparteine

Synonymous chemical names:
Sparteine, (-)-sparteine, sparteine

External chemical identifiers:
CID:CID_644020, ChEMBL:CHEMBL1908847, ChEBI:CHEBI:28827, ZINC:ZINC000001408502, FDASRS:298897D62S, SureChEMBL:SCHEMBL79043, MolPort-003-987-414

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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+/m0/s1

InChIKey:
SLRCCWJSBJZJBV-ZQDZILKHSA-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-NA000323, MSBNK-NaToxAq-NA000293, MSBNK-NaToxAq-NA000319, MSBNK-NaToxAq-NA000320, MSBNK-NaToxAq-NA000321, MSBNK-NaToxAq-NA000322, MSBNK-NaToxAq-NA000348, MSBNK-NaToxAq-NA000292, MSBNK-NaToxAq-NA000382, MSBNK-NaToxAq-NA000351, MSBNK-NaToxAq-NA000352, MSBNK-NaToxAq-NA000378, MSBNK-NaToxAq-NA000379, MSBNK-NaToxAq-NA000380, MSBNK-NaToxAq-NA000381, MSBNK-NaToxAq-NA000349, MSBNK-NaToxAq-NA000291, MSBNK-NaToxAq-NA000350, MSBNK-NaToxAq-NA000289, MSBNK-NaToxAq-NA000290, MSBNK-NaToxAq-NA000199, MSBNK-NaToxAq-NA000200, MSBNK-NaToxAq-NA000201, MSBNK-NaToxAq-NA000202, MSBNK-NaToxAq-NA000203, MSBNK-NaToxAq-NA000229, MSBNK-NaToxAq-NA000230, MSBNK-NaToxAq-NA000232, MSBNK-NaToxAq-NA000233, MSBNK-NaToxAq-NA000259, MSBNK-NaToxAq-NA000260, MSBNK-NaToxAq-NA000261, MSBNK-NaToxAq-NA000262, MSBNK-NaToxAq-NA000263, MSBNK-NaToxAq-NA000231

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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