Summary

IMPPAT Phytochemical identifier: IMPHY005392

Phytochemical name: 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one

Synonymous chemical names:
edulinine

External chemical identifiers:
CID:161570

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Chemical structure information

SMILES:
COc1c(C[C@H](C(O)(C)C)O)c(=O)n(c2c1cccc2)C

InChI:
InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1

InChIKey:
NHNXJYYEQLVCAZ-CYBMUJFWSA-N

DeepSMILES:
COccC[C@H]CO)C)C))O)))c=O)ncc6cccc6))))))C

Functional groups:
CO, c=O, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2[nH]1

Scaffold Graph/Node level:
OC1CCC2CCCCC2N1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 1.159

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Chemical structure download