Summary

IMPPAT Phytochemical identifier: IMPHY004378

Phytochemical name: p-Coumaroylagmatine

Synonymous chemical names:
p-coumaroylagmatine

External chemical identifiers:
CID:5280691, ChEMBL:CHEMBL568603, ChEBI:86080, ZINC:ZINC000001529973, SureChEMBL:SCHEMBL5610628

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc(cc1)O)NCCCCN=C(N)N

InChI:
InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+

InChIKey:
AKIHYQWCLCDMMI-VMPITWQZSA-N

DeepSMILES:
O=C/C=C/cccccc6))O)))))))NCCCCN=CN)N

Functional groups:
CN=C(N)N, 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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acid amides

NP-Likeness score: 0.591

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Chemical structure download