SILIBININ

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Synonyms
Status
Molecule Category Free-form
UNII 4RKY41TBTF

Structure

InChI Key SEBFKMXJBCUCAI-DBMPWETRSA-N
Smiles COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22O10
Molecular Weight 482.44
AlogP 2.36
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 155.14
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -7.94-7.08
Enzyme Oxidoreductase
- - - 700-700 20-50
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 43
Membrane receptor
- - - - 4.8-16
Other cytosolic protein
- - - - 2-10.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 46.89-54.77
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - 700-700 -
Bos taurus
- - - - 20-50
Cricetulus griseus
- - - - 46.89-54.77
Electrophorus electricus
- - - - 5.5-7.08
Equus caballus
- - - - -7.94-3.1
Escherichia coli
- - - - 100
Homo sapiens
- - - - 2-43
Mus musculus
- - - - 0-149.7

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL9509
FDA SRS 4RKY41TBTF
SureChEMBL SCHEMBL22398934
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