DIOSMIN

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Synonyms
Status
Molecule Category Free-form
ATC C05CA03
UNII 7QM776WJ5N
EPA CompTox DTXSID4045892

Structure

InChI Key GZSOSUNBTXMUFQ-YFAPSIMESA-N
Smiles COc1ccc(-c2cc(=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/C28H32O15/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/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32O15
Molecular Weight 608.55
AlogP -1.09
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 238.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 7.92-9.59
Enzyme Oxidoreductase
- - - - 0
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 30.53-36.26
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 67.13-93.34
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 0
Cricetulus griseus
- - - - 67.13-93.34
Electrophorus electricus
- - - - 9.59
Equus caballus
- - - - 7.92
Escherichia coli
- - - - 40
Homo sapiens
- - - - 30.53-36.26
Mus musculus
- - - - 8.3-33.8

Related Entries

Cross References

Resources Reference
ChEBI 4631
ChEMBL CHEMBL231884
DrugBank DB08995
DrugCentral 3157
FDA SRS 7QM776WJ5N
KEGG C10039
PubChem 5281613
SureChEMBL SCHEMBL120870
ZINC ZINC000004098512
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