Summary

IMPPAT Phytochemical identifier: IMPHY002145

Phytochemical name: Canthin-2,6-dione

Synonymous chemical names:
canthin-2,6-dione

External chemical identifiers:
CID:14082276, ChEMBL:CHEMBL504106, ZINC:ZINC000014517259

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Chemical structure information

SMILES:
O=c1[nH]c2ccc(=O)n3c2c(c1)c1ccccc31

InChI:
InChI=1S/C14H8N2O2/c17-12-7-9-8-3-1-2-4-11(8)16-13(18)6-5-10(15-12)14(9)16/h1-7H,(H,15,17)

InChIKey:
BDCOKQCMZJCYDY-UHFFFAOYSA-N

DeepSMILES:
O=c[nH]cccc=O)nc6cc%10)cccccc96

Functional groups:
c=O, c[nH]c, cn(c)c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2c3ccccc3n3c(=O)ccc([nH]1)c23

Scaffold Graph/Node level:
OC1CC2C3CCCCC3N3C(O)CCC(N1)C23

Scaffold Graph level:
CC1CC2CCC(C)C3C4CCCCC4C(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Indolonaphthyridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.206

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Chemical structure download