Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001827

Phytochemical name: Hesperetin

Synonymous chemical names:
hesperetin, hesperitin

External chemical identifiers:
CID:CID_72281, ChEMBL:CHEMBL399121, ChEBI:CHEBI:28230, ZINC:ZINC000000039092, FDASRS:Q9Q3D557F1, SureChEMBL:SCHEMBL39833, MolPort-003-665-801

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Chemical structure information

SMILES:
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
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/s1

InChIKey:
AIONOLUJZLIMTK-AWEZNQCLSA-N

DeepSMILES:
COcccccc6O)))[C@@H]CC=O)ccO6)cccc6O)))O

Functional groups:
cOC, cO, cC(=O)C

Link to spectral information:
MSBNK-RIKEN-PR100772, MSBNK-RIKEN_ReSpect-PS078007, MSBNK-RIKEN_ReSpect-PS078005, MSBNK-RIKEN_ReSpect-PS078004, MSBNK-RIKEN_ReSpect-PS078003, MSBNK-RIKEN_ReSpect-PS078002, MSBNK-RIKEN_ReSpect-PS078001, MSBNK-RIKEN_ReSpect-PS078008, MSBNK-Fiocruz-FIO00139, MSBNK-Fiocruz-FIO00130, MSBNK-Fiocruz-FIO00137, MSBNK-Fiocruz-FIO00136, MSBNK-Fiocruz-FIO00135, MSBNK-Fiocruz-FIO00134, MSBNK-Fiocruz-FIO00133, MSBNK-Fiocruz-FIO00132, MSBNK-Fiocruz-FIO00131, MSBNK-RIKEN_ReSpect-PS078009, MSBNK-Fiocruz-FIO00138

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire 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

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Chemical structure download