Summary

IMPPAT Phytochemical identifier: IMPHY009589

Phytochemical name: Marmeline

Synonymous chemical names:
marmeline

External chemical identifiers:
CID:131750977, ChEBI:175495

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Chemical structure information

SMILES:
OC(c1ccc(cc1)OCC=C(C)C)CNC(=O)/C=Cc1ccccc1

InChI:
InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-

InChIKey:
AQBWTILJYRVPPH-JYRVWZFOSA-N

DeepSMILES:
OCcccccc6))OCC=CC)C)))))))))CNC=O)/C=Ccccccc6

Functional groups:
CC=C(C)C, CO, c/C=CC(=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: Benzenoids

ClassyFire Class: Phenol ethers

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: 0.265

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Chemical structure download