Summary

IMPPAT Phytochemical identifier: IMPHY008885

Phytochemical name: Isoalangimarine (benzopyrido-quinolizidines)

Synonymous chemical names:
isoalangimarine (benzopyrido-quinolizidines)

External chemical identifiers:
CID:15764817

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Chemical structure information

SMILES:
COC1=CC2=c3cc4C(=CNC=c4c(=O)n3CCC2=CC1=O)C=C

InChI:
InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-18(24-2)17(22)6-12(14)4-5-21(16)19(15)23/h3,6-10,20H,1,4-5H2,2H3

InChIKey:
PSKWEMSXLWMADE-UHFFFAOYSA-N

DeepSMILES:
COC=CC=cccC=CNC=c6c=O)n%10CCC%14=CC%18=O))))))))))))C=C

Functional groups:
CNC=C(c)C=C, COC1=CCC(C)=CC1=O, c=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=c3cc4c(c(=O)n3CCC2=C1)=CNC=C4

Scaffold Graph/Node level:
OC1CCC2C(CCN3C(O)C4CNCCC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C(C)C4CCCCC4CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.935

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Chemical structure download