Summary

IMPPAT Phytochemical identifier: IMPHY004421

Phytochemical name: Bis-ferulamidobutane

Synonymous chemical names:
diferuloylputrescine

External chemical identifiers:
CID:5321825, ChEMBL:CHEMBL1088758, ChEBI:173179, FDASRS:576NVQ5724, SureChEMBL:SCHEMBL10735557

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI:
InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

InChIKey:
CHEMZHJQHCVLFI-MKICQXMISA-N

DeepSMILES:
COccc/C=C/C=O)NCCCCNC=O)/C=C/cccccc6)OC)))O)))))))))))))))))ccc6O

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCCCNC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCCCC(C)CCC1CCCCC1)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: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.15

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Chemical structure download