Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005275

Phytochemical name: Lupinine

Synonymous chemical names:
lupinine, Lupinine

External chemical identifiers:
CID:CID_91461, ChEMBL:CHEMBL459397, ChEBI:CHEBI:28012, ZINC:ZINC000003881368, FDASRS:F74RAC8A5Q, SureChEMBL:SCHEMBL177708, MolPort-001-790-881

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Chemical structure information

SMILES:
OC[C@@H]1CCCN2[C@@H]1CCCC2

InChI:
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

InChIKey:
HDVAWXXJVMJBAR-VHSXEESVSA-N

DeepSMILES:
OC[C@@H]CCCN[C@@H]6CCCC6

Functional groups:
CO, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA000360, MSBNK-NaToxAq-NA000329, MSBNK-NaToxAq-NA000330, MSBNK-NaToxAq-NA000331, MSBNK-NaToxAq-NA000332, MSBNK-NaToxAq-NA000358, MSBNK-NaToxAq-NA000359, MSBNK-NaToxAq-NA000361, MSBNK-Washington_State_Univ-BML81647, MSBNK-NaToxAq-NA000387, MSBNK-NaToxAq-NA000388, MSBNK-NaToxAq-NA000389, MSBNK-NaToxAq-NA000390, MSBNK-NaToxAq-NA000391, MSBNK-Washington_State_Univ-BML81645, MSBNK-NaToxAq-NA000328, MSBNK-NaToxAq-NA000362, MSBNK-NaToxAq-NA000303, MSBNK-NaToxAq-NA000210, MSBNK-NaToxAq-NA000301, MSBNK-NaToxAq-NA000209, MSBNK-NaToxAq-NA000302, MSBNK-NaToxAq-NA000212, MSBNK-NaToxAq-NA000213, MSBNK-NaToxAq-NA000239, MSBNK-NaToxAq-NA000240, MSBNK-NaToxAq-NA000241, MSBNK-NaToxAq-NA000242, MSBNK-NaToxAq-NA000211, MSBNK-NaToxAq-NA000269, MSBNK-NaToxAq-NA000270, MSBNK-NaToxAq-NA000271, MSBNK-NaToxAq-NA000272, MSBNK-NaToxAq-NA000273, MSBNK-NaToxAq-NA000299, MSBNK-NaToxAq-NA000300, MSBNK-NaToxAq-NA000243

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CCCCC2C1

Scaffold Graph/Node level:
C1CCN2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Lupinine-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 0.816

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Chemical structure download