Summary

IMPPAT Phytochemical identifier: IMPHY004392

Phytochemical name: N-Caffeoylputrescine

Synonymous chemical names:
caffeoylputrescine

External chemical identifiers:
CID:5280559, ChEBI:17417, ZINC:ZINC000001529571, FDASRS:ZE5I4Z92IW, SureChEMBL:SCHEMBL1675934, MolPort-044-727-315

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Chemical structure information

SMILES:
NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+

InChIKey:
KTZNZCYTXQYEHT-GQCTYLIASA-N

DeepSMILES:
NCCCCNC=O)/C=C/cccccc6)O))O

Functional groups:
CN, c/C=C/C(=O)NC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.542

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Chemical structure download