Summary

IMPPAT Phytochemical identifier: IMPHY001875

Phytochemical name: Dicaffeoylputrescine

Synonymous chemical names:
dicaffeoylputrescine

External chemical identifiers:
CID:11538839, ChEMBL:CHEMBL197015, ChEBI:175300, SureChEMBL:SCHEMBL10735083

---

Chemical structure information

SMILES:
O=C(/C=C/c1ccc(c(c1)O)O)NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+

InChIKey:
WKIWXOKCKNMLIX-NXZHAISVSA-N

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

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

---

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

---

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: 0.214

---

Chemical structure download