Summary

IMPPAT Phytochemical identifier: IMPHY006050

Phytochemical name: Berberrubine chloride

Synonymous chemical names:
berberrubine, berberrubine chloride

External chemical identifiers:
CID:72703, ChEMBL:CHEMBL1223099, ChEBI:175111, MolPort-039-141-816

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Chemical structure information

SMILES:
COc1ccc2c(c1O)c[n+]1c(-c3cc4OCOc4cc3CC1)c2.[Cl-]

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

InChIKey:
GYFSYEVKFOOLFZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))c[n+]c-cccOCOc5cc9CC%13)))))))))))c6.[Cl-]

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

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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 Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.396

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Chemical structure download