Summary

IMPPAT Phytochemical identifier: IMPHY013961

Phytochemical name: 3,4,5,6-Tetradehydrospartein-2-one

Synonymous chemical names:
anagyrine

External chemical identifiers:
CID:442938, ChEMBL:CHEMBL2373362, ZINC:ZINC000000967644

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Chemical structure information

SMILES:
O=c1cccc2n1C[C@H]1C[C@H]2CN2[C@@H]1CCCC2

InChI:
InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1

InChIKey:
FQEQMASDZFXSJI-YNEHKIRRSA-N

DeepSMILES:
O=cccccn6C[C@H]C[C@H]6CN[C@@H]6CCCC6

Functional groups:
CN(C)C, c=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CC2CN2CCCCC12

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: Anagyrine-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids, Quinolizidine alkaloids

NP-Likeness score: 0.43

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Chemical structure download