Summary

IMPPAT Phytochemical identifier: IMPHY002030

Phytochemical name: Aegeline

Synonymous chemical names:
aegelin, aegeline

External chemical identifiers:
CID:15558419, FDASRS:60T59LN3SG, SureChEMBL:SCHEMBL15675391, MolPort-047-585-509

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Chemical structure information

SMILES:
COc1ccc(cc1)C(CNC(=O)/C=C/c1ccccc1)O

InChI:
InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+

InChIKey:
QRFDENJATPJOKG-KPKJPENVSA-N

DeepSMILES:
COcccccc6))CCNC=O)/C=C/cccccc6)))))))))))O

Functional groups:
CO, c/C=C/C(=O)NC, 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: Cinnamic acid amides

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: -0.152

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Chemical structure download