Summary
IMPPAT Phytochemical identifier: IMPHY006750
Phytochemical name: Hesperetin
Synonymous chemical names:hesperetin, hesperitin
External chemical identifiers:CID:72281, ChEMBL:CHEMBL399121, ChEBI:28230, ZINC:ZINC000000039092, FDASRS:Q9Q3D557F1, SureChEMBL:SCHEMBL39833, MolPort-003-665-801
Chemical structure information
SMILES:
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OInChI:
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1InChIKey:
AIONOLUJZLIMTK-AWEZNQCLSA-NDeepSMILES:
COcccccc6O)))[C@@H]CC=O)ccO6)cccc6O)))OFunctional groups:
cC(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavanones
NP-Likeness score: 1.713
Chemical structure download