Summary

IMPPAT Phytochemical identifier: IMPHY007309

Phytochemical name: Lupanine

Synonymous chemical names:
(+)-lupanine, lupanine

External chemical identifiers:
CID:91471, ChEMBL:CHEMBL459396, ChEBI:28193, ZINC:ZINC000005133852, FDASRS:9K48888N9P, SureChEMBL:SCHEMBL564463, MolPort-003-804-061

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Chemical structure information

SMILES:
O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2

InChI:
InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1

InChIKey:
JYIJIIVLEOETIQ-XDQVBPFNSA-N

DeepSMILES:
O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@H]6CCCC6

Functional groups:
CC(=O)N(C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph/Node level:
OC1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph level:
CC1CCCC2C3CC4CCCCC4C(C3)CC12

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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: 0.932

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Chemical structure download