Summary

IMPPAT Phytochemical identifier: IMPHY007314

Phytochemical name: Dihydronitidine

Synonymous chemical names:
dihydronitidine

External chemical identifiers:
CID:99641, ChEMBL:CHEMBL487807, SureChEMBL:SCHEMBL11749474

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Chemical structure information

SMILES:
COc1cc2-c3ccc4c(c3N(Cc2cc1OC)C)cc1c(c4)OCO1

InChI:
InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3

InChIKey:
MTVOSXTZNVKGIF-UHFFFAOYSA-N

DeepSMILES:
COccc-cccccc6NCc%10cc%14OC))))))C)))cccc6)OCO5

Functional groups:
c1cOCO1, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.808

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Chemical structure download