Summary

IMPPAT Phytochemical identifier: IMPHY008859

Phytochemical name: Anatabine, N-formyl

Synonymous chemical names:
n'-formylanatabine

External chemical identifiers:
CID:528365

---

Chemical structure information

SMILES:
O=CN1CC=CCC1c1cccnc1

InChI:
InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2

InChIKey:
IIXFXMGADSMCLR-UHFFFAOYSA-N

DeepSMILES:
O=CNCC=CCC6ccccnc6

Functional groups:
CC=CC, CN(C)C=O, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(c2cccnc2)NC1

Scaffold Graph/Node level:
C1CCC(C2CCCNC2)NC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Hydropyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.013

---

Chemical structure download