SILYBIN A

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 33X338MNE4

Structure
InChI Key SEBFKMXJBCUCAI-HKTJVKLFSA-N
Smile COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)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-/m1/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 Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 18000 - - -
Enzyme Oxidoreductase
- - - - 8-28
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC02 family of hexose and sugar alcohol transporters
- - - 60000 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 2700 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C 3 D006526 ClinicalTrials
Depressive Disorder 3 D003866 ClinicalTrials
Proteinuria 3 D011507 ClinicalTrials
Hepatitis B, Chronic 2 D019694 ClinicalTrials
Hepatitis C, Chronic 2 D019698 ClinicalTrials
Hepatitis E 2 D016751 ClinicalTrials
Hepatitis A 2 D006506 ClinicalTrials
Melanosis 2 D008548 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Immune System Diseases 1 D007154 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 9144
ChEMBL CHEMBL431701
DrugBank DB09298
EPA CompTox DTXSID8026018
FDA SRS 33X338MNE4
PharmGKB PA166129539
SureChEMBL SCHEMBL324884
ZINC ZINC000002033589
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