HESPERIDIN

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Synonyms
Status
Molecule Category Free-form
UNII E750O06Y6O
EPA CompTox DTXSID9044328

Structure

InChI Key QUQPHWDTPGMPEX-QJBIFVCTSA-N
Smiles COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChI
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34O15
Molecular Weight 610.57
AlogP -1.16
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 234.29
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -14.83--4.26
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - - 100
Membrane receptor
- - - - 40
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 106.15-110.21
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlamydia pneumoniae
- - - - 26.8
Cricetulus griseus
- - - - 106.15-110.21
Electrophorus electricus
- - - -
Equus caballus
- - - -
Escherichia coli
- - - - 40
Homo sapiens
- - - - 40-100
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 13

Cross References

Resources Reference
ChEBI 28775
ChEMBL CHEMBL449317
DrugBank DB04703
FDA SRS E750O06Y6O
KEGG C09755
PubChem 10621
SureChEMBL SCHEMBL94586
ZINC ZINC000008143568
CONTENTS