Structure Database (LMSD)

Common Name
Silibinin
Systematic Name
Synonyms
  • Silybin
LM ID
LMPK12140712
Status
Active
Exact Mass
Calculate m/z
482.1213
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SEBFKMXJBCUCAI-HKTJVKLFSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@H](O)[C@](C3=CC4O[C@H](C5=CC(OC)=C(O)C=C5)[C@@H](CO)OC=4C=C3)([H])OC=2C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Silybum marianum (#92921)
Magnoliopsida (#3398)
Tyrosinase inhibitory study of flavonolignans from the seeds of Silybum marianum (Milk thistle).,
Bioorg Med Chem, 2019
Pubmed ID: 30871862

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 408.06
Topological Polar Surface Area 161.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.22
Molar Refractivity 120.96

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Created at
8th Jun 2021
Updated at
8th Jun 2021