Summary

IMPPAT Phytochemical identifier: IMPHY014152

Phytochemical name: n-Caffeoyltyramine

Synonymous chemical names:
n-trans-caffeoyltyramine

External chemical identifiers:
CID:9994897, ChEMBL:CHEMBL206646, ZINC:ZINC000013515185, FDASRS:3LZ974DQ9J, SureChEMBL:SCHEMBL1916311, MolPort-001-741-307

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O

InChI:
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+

InChIKey:
VSHUQLRHTJOKTA-XBXARRHUSA-N

DeepSMILES:
O=C/C=C/cccccc6)O))O)))))))NCCcccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)NCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCCCC1

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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: 0.414

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Chemical structure download