Summary

IMPPAT Phytochemical identifier: IMPHY000723

Phytochemical name: 1-(4-Hydroxy-3-methoxycinnamoylamino)-4-guanidinobutane

Synonymous chemical names:
feruloylagmatine

External chemical identifiers:
CID:46173375

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCCCC[NH+]=C(N)N)ccc1O

InChI:
InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+

InChIKey:
UBMDAKWARMURDL-FNORWQNLSA-O

DeepSMILES:
COccc/C=C/C=O)NCCCC[NH+]=CN)N)))))))))))ccc6O

Functional groups:
C[NH+]=C(N)N, c/C=C/C(=O)NC, cO, cOC

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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: Shikimates and Phenylpropanoids, Alkaloids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: 0.225

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Chemical structure download