Summary

IMPPAT Phytochemical identifier: IMPHY008771

Phytochemical name: Graveolinine

Synonymous chemical names:
graveolinine

External chemical identifiers:
CID:11044132, ChEMBL:CHEMBL2205100, ChEBI:173977, ZINC:ZINC000005386772

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Chemical structure information

SMILES:
COc1cc(nc2c1cccc2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3

InChIKey:
QGCORDIPOBZNKC-UHFFFAOYSA-N

DeepSMILES:
COcccncc6cccc6)))))))cccccc6)OCO5

Functional groups:
c1cOCO1, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1

Scaffold Graph/Node level:
C1CCC2NC(C3CCC4OCOC4C3)CCC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCC4C3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: -0.353

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Chemical structure download