Summary

IMPPAT Phytochemical identifier: IMPHY007914

Phytochemical name: Demethyleneberberine

Synonymous chemical names:
demethyleneberberine

External chemical identifiers:
CID:363209, ChEMBL:CHEMBL379449, ZINC:ZINC000000338118, SureChEMBL:SCHEMBL2742479, MolPort-039-141-934

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc(c(c3)O)O

InChI:
InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1

InChIKey:
HVTCKKMWZDDWOY-UHFFFAOYSA-O

DeepSMILES:
COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

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: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.534

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Chemical structure download