SILYBIN A

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Synonyms
Status
Molecule Category Free-form
UNII 33X338MNE4
EPA CompTox DTXSID8026018

Structure

InChI Key SEBFKMXJBCUCAI-HKTJVKLFSA-N
Smiles 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 Oxidoreductase
- - - - 8.4-27.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 8.4-27.6
Homo sapiens
- - - - 58
Mus musculus
- - - - -10.7-64.7

Related Entries

Cross References

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