Summary

IMPPAT Phytochemical identifier: IMPHY013714

Phytochemical name: Cadabicine methyl ether

Synonymous chemical names:
cadabicine methyl ether

External chemical identifiers:
CID:131752733, ChEBI:168569

---

Chemical structure information

SMILES:
COc1ccc2cc1Oc1ccc(cc1)/C=CC(=O)NCCCNCCCCNC(=O)C=C2

InChI:
InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8-,14-9?

InChIKey:
IXYCICGPUOJVOW-IWFLNBKMSA-N

DeepSMILES:
COcccccc6Occcccc6))/C=CC=O)NCCCNCCCCNC=O)C=C%24

Functional groups:
CNC, c/C=CC(=O)NC, cC=CC(=O)NC, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1

Scaffold Graph/Node level:
OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2

Scaffold Graph level:
CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 1.555

---

Chemical structure download