Silybin
Internal ID | 03449211-6d46-4fa1-bb7b-8840ba3674a2 |
Taxonomy | Lignans, neolignans and related compounds > Flavonolignans |
IUPAC Name | (2R,3R)-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C2C(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+/m0/s1 |
InChI Key | SEBFKMXJBCUCAI-DBMPWETRSA-N |
Popularity | 1,171 references in papers |
Molecular Formula | C25H22O10 |
Molecular Weight | 482.40 g/mol |
Exact Mass | 482.12129689 g/mol |
Topological Polar Surface Area (TPSA) | 155.00 Ų |
XlogP | 2.40 |
Silybin (A+B) |
(2R,3R)-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
802918-57-6 |
Legalon |
Silibin |
SILYMARIN |
CHEMBL9509 |
Silibinin a-silibinin b mixt. |
SCHEMBL14270800 |
SCHEMBL22398934 |
There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of Silybin 2D Structure of Silybin](https://plantaedb.com/storage/docs/compounds/2023/07/silybin.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL1293235 | P02545 | Prelamin-A/C |
17.8 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.44% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.78% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.09% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.76% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.59% | 99.15% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
CHEMBL3194 | P02766 | Transthyretin | 83.19% | 90.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.15% | 94.73% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.48% | 92.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Silybum marianum |
PubChem | 3086637 |
NPASS | NPC36916 |
ChEMBL | CHEMBL9509 |