Summary

IMPPAT Phytochemical identifier: IMPHY013344

Phytochemical name: N-trans-p-Coumaroyloctopamine

Synonymous chemical names:
n-trans- p-coumaroyloctopamine

External chemical identifiers:
CID:23874492, MolPort-001-740-424

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Chemical structure information

SMILES:
O=C(NCC(c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+

InChIKey:
VATOSFCFMOPAHX-XCVCLJGOSA-N

DeepSMILES:
O=CNCCcccccc6))O)))))O))))/C=C/cccccc6))O

Functional groups:
CO, 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: 0.169

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Chemical structure download