Summary

IMPPAT Phytochemical identifier: IMPHY007743

Phytochemical name: Cernuine

Synonymous chemical names:
cernuine

External chemical identifiers:
CID:442472, ChEBI:3560

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Chemical structure information

SMILES:
C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)CCC3

InChI:
InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1

InChIKey:
IWSJXTCXZSUCNS-LXFSFDBISA-N

DeepSMILES:
C[C@@H]C[C@@H]C[C@@H]CCCC=O)N6[C@@H]N%10[C@H]C%14)CCC6

Functional groups:
CC(=O)N(C)[C@@H](C)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CC3CCCC4CCCC(N12)N43

Scaffold Graph/Node level:
OC1CCCC2CC3CCCC4CCCC(N12)N43

Scaffold Graph level:
CC1CCCC2CC3CCCC4CCCC(C12)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.04

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Chemical structure download