Summary

IMPPAT Phytochemical identifier: IMPHY007123

Phytochemical name: Maculine

Synonymous chemical names:
maculine

External chemical identifiers:
CID:68232, ChEMBL:CHEMBL503675, ChEBI:6629, ZINC:ZINC000000900237

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Chemical structure information

SMILES:
COc1c2cc3OCOc3cc2nc2c1cco2

InChI:
InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3

InChIKey:
VPNYHHBCMOYPCJ-UHFFFAOYSA-N

DeepSMILES:
COccccOCOc5cc9ncc%13cco5

Functional groups:
c1cOCO1, cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc3cc4c(cc3nc2o1)OCO4

Scaffold Graph/Node level:
C1OC2CC3CC4CCOC4NC3CC2O1

Scaffold Graph level:
C1CC2CC3CC4CCCC4CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Furanoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.799

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Chemical structure download