silibinin   Click here for help

GtoPdb Ligand ID: 12449

Synonyms: Silibinin A | Silybin | Silymarine I
Compound class: Natural product
Comment: Silibinin is a naturally occurring plant metabolite that is found in the milk thistle Silybum marianum.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 155.14
Molecular weight 482.44
XLogP 0.59
No. Lipinski's rules broken 0
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Canonical SMILES COC1=CC(=CC=C1O)[C@@H]2[C@@H](CO)OC3=CC=C(C=C3O2)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O)O)O4)O
Isomeric SMILES COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
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
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
4107 silibinin
Synonyms Click here for help
Silibinin A | Silybin | Silymarine I
Database Links Click here for help
Specialist databases
GPCRdb Ligand silibinin
Other databases
BindingDB Ligand 50084982
DrugBank Ligand DB09298
GtoPdb PubChem SID 479821239
PubChem CID 31553
Search Google for chemical match using the InChIKey SEBFKMXJBCUCAI-HKTJVKLFSA-N
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UniChem Compound Search for chemical match using the InChIKey SEBFKMXJBCUCAI-HKTJVKLFSA-N
UniChem Connectivity Search for chemical match using the InChIKey SEBFKMXJBCUCAI-HKTJVKLFSA-N