SILIBININ

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4RKY41TBTF

Structure
InChI Key SEBFKMXJBCUCAI-UHFFFAOYSA-N
Smile COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)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

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 Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - 5000 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - 32000 -
Enzyme Hydrolase
- - - - 6-7
Enzyme Oxidoreductase
- 1700-12100 - 700-8500 20-50
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 20900-25000 18600 - 43
Membrane receptor
- - - - 5-16
Other cytosolic protein
- - - - 2-10
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 4266 - 3270 47
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - 6800 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C 2 D006526 ClinicalTrials
Liver Failure 2 D017093 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Tobacco Use Disorder 1 D014029 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 22888-70-6
ChEMBL CHEMBL9509
FDA SRS 4RKY41TBTF
SureChEMBL SCHEMBL22398934
CONTENTS