Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014340

Phytochemical name: Berbine

Synonymous chemical names:
tetrahydroprotoberberine, berbine, Tetrahydroprotoberberine

External chemical identifiers:
CID:CID_101707, ChEBI:CHEBI:35611, FDASRS:728C74FB5Z, SureChEMBL:SCHEMBL659757

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Chemical structure information

SMILES:
c1ccc2c(c1)CC1N(C2)CCc2c1cccc2

InChI:
InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2

InChIKey:
BRLDZKPJJNASGG-UHFFFAOYSA-N

DeepSMILES:
cccccc6)CCNC6)CCcc6cccc6

Functional groups:
CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 0.157

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Chemical structure download