Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016552

Phytochemical name: Berberine iodide

Synonymous chemical names:
berberine iodide

External chemical identifiers:
CID:CID_72350, ChEMBL:CHEMBL1985435, SureChEMBL:SCHEMBL1376273

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Chemical structure information

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

InChI:
InChI=1S/C20H18NO4.HI/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1

InChIKey:
COKBTDHQMKTDCJ-UHFFFAOYSA-M

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

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

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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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP-Likeness score: 1.252

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Chemical structure download