Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016658

Phytochemical name: Toddaquinoline

Synonymous chemical names:
toddaquinoline, Toddaquinoline

External chemical identifiers:
CID:CID_11390791, ChEMBL:CHEMBL470880

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Chemical structure information

SMILES:
Oc1cnc2c(c1)ccc1c2cc2OCOc2c1

InChI:
InChI=1S/C14H9NO3/c16-10-3-9-2-1-8-4-12-13(18-7-17-12)5-11(8)14(9)15-6-10/h1-6,16H,7H2

InChIKey:
NKZCRLAOZWABNB-UHFFFAOYSA-N

DeepSMILES:
Occnccc6)cccc6ccOCOc5c9

Functional groups:
cO, cnc, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cnc2c(c1)ccc1cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CNC2C(C1)CCC1CC3OCOC3CC12

Scaffold Graph level:
C1CC2CC3CCC4CCCCC4C3CC2C1

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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: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.593

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Chemical structure download