Summary

IMPPAT Phytochemical identifier: IMPHY007461

Phytochemical name: Oxynitidine

Synonymous chemical names:
oxynitidine

External chemical identifiers:
CID:97597, ChEMBL:CHEMBL488611, ZINC:ZINC000001721695, FDASRS:1WH82UJD2G

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)c1ccc3c(c1n(c2=O)C)cc1c(c3)OCO1

InChI:
InChI=1S/C21H17NO5/c1-22-20-12(5-4-11-6-18-19(7-13(11)20)27-10-26-18)14-8-16(24-2)17(25-3)9-15(14)21(22)23/h4-9H,10H2,1-3H3

InChIKey:
TVYBYUSEIMYSFA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cccccc6nc%10=O))C)))cccc6)OCO5

Functional groups:
c1cOCO1, c=O, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2c3cc4c(cc3ccc2c2ccccc12)OCO4

Scaffold Graph/Node level:
OC1NC2C3CC4OCOC4CC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CC4CCCC4CC3CCC2C2CCCCC12

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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: 0.455

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Chemical structure download