Summary
IMPPAT Phytochemical identifier: IMPHY000741
Phytochemical name: Ketolactone
Synonymous chemical names:ketolactone
Chemical structure information
SMILES:CC1=CC(=O)c2c1cc1-c(cc2C)oc(=O)c1CInChI:InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3InChIKey:VNKUJZXHKKCWCV-UHFFFAOYSA-N
DeepSMILES:CC=CC=O)cc5cc-ccc7C)))oc=O)c5C
Functional groups:CC1=CC(=O)cc1, c=O, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:O=C1C=Cc2cc3cc(=O)oc-3ccc21
Scaffold Graph/Node level:OC1CC2CC3CCC(O)C3CCC2O1
Scaffold Graph level:CC1CC2CCC3C(C)CCC3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Cycloheptafurans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Naphthalenes
NP Classifier Class: Naphthoquinones
NP-Likeness score: 1.431
Chemical structure download