Summary

IMPPAT Phytochemical identifier: IMPHY011097

Phytochemical name: Spicigerine

Synonymous chemical names:
spicigerine, spicigerine (3-hydroxy-2-methyl-6-piperodyl alkanoic acid)

External chemical identifiers:
CID:101680810

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Chemical structure information

SMILES:
OC(=O)CCCCCCCCCCC[C@@H]1CC[C@@H]([C@@H](N1)C)O

InChI:
InChI=1S/C18H35NO3/c1-15-17(20)14-13-16(19-15)11-9-7-5-3-2-4-6-8-10-12-18(21)22/h15-17,19-20H,2-14H2,1H3,(H,21,22)/t15-,16+,17-/m0/s1

InChIKey:
WNTPYSGBPUIOAG-BBWFWOEESA-N

DeepSMILES:
OC=O)CCCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O

Functional groups:
CC(=O)O, CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 1.807

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Chemical structure download