| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 11th, 2004 | 35 | Yes |
Popular Name: Silibinin Silibinin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 22888-70-6 , 36804-17-8 , 65666-07-1 , [22888-70-6]
22888-70-6; D08515; Legalon (TN); Silibinin (INN); Silymarin I
Flavobin; Karsil; Silibinin; Silibinine; Silymarin
silibinin; silibinina; silibinine; silibininum
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.47 | -1.32 | -16.67 | 5 | 10 | 0 | 155 | 482.441 | 4 | ↓ |
| Hi High (pH 8-9.5) | 1.47 | -0.33 | -56.57 | 4 | 10 | -1 | 158 | 481.433 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| SOLUBILITY | .; Soluble in ; Toluene:Ethyl formite:HCOOH (5:4:1) | Indofine |
| APPEARANCE | .; White powder | Indofine |
| MP | 160 | TCI |
| MP | 164-174o C | Indofine |
| therap | hepatoprotective agent, antioxidant | MicroSource Spectrum |
| Target | Others | Selleck Chemicals |
| SOLUBILITY | Soluble in Toluene:ethyl formiate:HCOOH(5:4:1) | Indofine |
| M.P. | ~164-174 C | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 1490 | 0.23 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 9050 | 0.20 | Binding ≤ 10μM |
| CAH13-1-E | Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic | Eukaryotes | 4820 | 0.21 | Binding ≤ 10μM |
| CAH15-4-E | Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 650 | 0.25 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 2510 | 0.22 | Binding ≤ 10μM |
| CAH3-2-E | Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic | Eukaryotes | 6430 | 0.21 | Binding ≤ 10μM |
| CAH4-3-E | Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic | Eukaryotes | 8960 | 0.20 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 4080 | 0.22 | Binding ≤ 10μM |
| CAH5B-4-E | Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic | Eukaryotes | 4560 | 0.21 | Binding ≤ 10μM |
| CAH6-1-E | Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic | Eukaryotes | 9700 | 0.20 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 4710 | 0.21 | Binding ≤ 10μM |
| MDR3-1-E | P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6800 | 0.21 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.21 | ADME/T ≤ 10μM |
| Z81057-1-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other | Other | 9990 | 0.20 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 650 | 0.25 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 650 | 0.25 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 1490 | 0.23 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 2510 | 0.22 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 6430 | 0.21 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 8960 | 0.20 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 4080 | 0.22 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 4560 | 0.21 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 9700 | 0.20 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 4710 | 0.21 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 9050 | 0.20 | Binding ≤ 10μM |
| CAH13_HUMAN | Q8N1Q1 | Carbonic Anhydrase XIII, Human | 4820 | 0.21 | Binding ≤ 10μM |
| MDR3_MOUSE | P21447 | P-glycoprotein 3, Mouse | 6800 | 0.21 | Binding ≤ 10μM |
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 8830 | 0.20 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 5000 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| CYP2E1 reactions | |
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
