Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009575

Phytochemical name: Thalifendine chloride

Synonymous chemical names:
thalifendine chloride

External chemical identifiers:
CID:CID_5321913, ChEMBL:CHEMBL491544

---

Chemical structure information

SMILES:
COc1c(O)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1.[Cl-]

InChI:
InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1H

InChIKey:
QKDAYMOWDPMRHC-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[Cl-]

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP-Likeness score: 1.615

---

Chemical structure download