Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007358

Phytochemical name: Epiberberine

Synonymous chemical names:
Epiberberine, epiberberine

External chemical identifiers:
CID:CID_160876, ChEMBL:CHEMBL1197637, ZINC:ZINC000006017816, MolPort-039-052-346

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Chemical structure information

SMILES:
COc1cc2-c3cc4ccc5c(c4c[n+]3CCc2cc1OC)OCO5

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

InChIKey:
FPJQGFLUORYYPE-UHFFFAOYSA-N

DeepSMILES:
COccc-cccccccc6c[n+]%10CCc%14cc%18OC))))))))))OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3c4c(ccc3cc1-2)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP-Likeness score: 1.374

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Chemical structure download