Summary
IMPPAT Phytochemical identifier: IMPHY008913
Phytochemical name: Imperatorin
Synonymous chemical names:ammidin, imperatorin, imperatorin(marmelosin), marmelide, marmelosin, marmelosin (imperatorin)
External chemical identifiers:CID:10212, ChEMBL:CHEMBL453805, ChEBI:5885, ZINC:ZINC000000001904, FDASRS:K713N25C78, SureChEMBL:SCHEMBL50437, MolPort-000-881-264
Chemical structure information
SMILES:
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)CInChI:
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3InChIKey:
OLOOJGVNMBJLLR-UHFFFAOYSA-NDeepSMILES:
CC=CCOccoccc5ccc9oc=O)cc6))))))))))))))))CFunctional groups:
CC=C(C)C, c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins, Simple coumarins
NP-Likeness score: 1.567
Chemical structure download