Summary

IMPPAT Phytochemical identifier: IMPHY013345

Phytochemical name: N-trans-Feruloyloctopamine

Synonymous chemical names:
n-trans- feruloyloctopamine

External chemical identifiers:
CID:24096391, ChEMBL:CHEMBL3793646, MolPort-001-740-921

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCC(c2ccc(cc2)O)O)ccc1O

InChI:
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+

InChIKey:
VJSCHQMOTSXAKB-YCRREMRBSA-N

DeepSMILES:
COccc/C=C/C=O)NCCcccccc6))O)))))O)))))))ccc6O

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

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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