Summary

IMPPAT Phytochemical identifier: IMPHY008373

Phytochemical name: Nitidine chloride

Synonymous chemical names:
nitidine chloride

External chemical identifiers:
CID:25659, ChEMBL:CHEMBL8443, FDASRS:XO8WQL69T8, SureChEMBL:SCHEMBL420918, MolPort-016-638-420

---

Chemical structure information

SMILES:
COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1.[Cl-]

InChI:
InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1

InChIKey:
QLDAACVSUMUMOR-UHFFFAOYSA-M

DeepSMILES:
COcccc[n+]C)ccc6cc%10OC)))))cccc6ccOCOc5c9.[Cl-]

Functional groups:
[Cl-], c1cOCO1, cOC, c[n+](c)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.834

---

Chemical structure download