Summary

IMPPAT Phytochemical identifier: IMPHY010712

Phytochemical name: Nigellimine n-oxide

Synonymous chemical names:
nigellimine n-oxide

Chemical structure information

SMILES:
COc1cc2c(cc1OC)cc[n+](c2C)[O-]

InChI:
InChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3

InChIKey:
GVQWAJKTFATJEW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cc[n+]c6C))[O-]

Functional groups:
cOC, c[n+](c)[O-]

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c[nH+]ccc2c1

Scaffold Graph/Node level:
C1CCC2CNCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.532

---

Chemical structure download