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
Chemical structure information
SMILES:
COc1c(C[C@H](C(O)(C)C)O)c(=O)n(c2c1cccc2)CInChI:
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/s1InChIKey:
NHNXJYYEQLVCAZ-CYBMUJFWSA-NDeepSMILES:
COccC[C@H]CO)C)C))O)))c=O)ncc6cccc6))))))CFunctional groups:
CO, c=O, cOC, cn(c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2[nH]1Scaffold Graph/Node level:
OC1CCC2CCCCC2N1Scaffold Graph level:
CC1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire 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
Chemical structure download