Summary

IMPPAT Phytochemical identifier: IMPHY010714

Phytochemical name: N-methylcephaeline

Synonymous chemical names:
n-methylcephaeline

Chemical structure information

SMILES:
CCC1CN2CCc3c(C2CC1CC1N(C)CCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC

InChI:
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-28(34-4)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-27(33-3)26(32)13-19(22)7-9-30(24)2/h13-16,18,21,24-25,32H,6-12,17H2,1-5H3

InChIKey:
DXRJQYIJXWUNSE-UHFFFAOYSA-N

DeepSMILES:
CCCCNCCccC6CC%10CCNC)CCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC

Functional groups:
CN(C)C, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Emetine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.082

---

Chemical structure download