| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2005 | 9 | No |
Popular Name: Allicin Allicin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 539-86-6 , [539-86-6]
| 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) | 2.06 | -0.26 | -9.78 | 0 | 1 | 0 | 17 | 162.279 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| UniProt Database Links | ALLN1_ALLSA; ALLN2_ALLSA | ChEBI |
| Patent Database Links | EP1671630; EP1911455; EP1938810; GB2377219; US2004247711; US2007196866; WO2007089685; WO2007098252 | ChEBI |
| Target | Interleukin-8(P10145)&ATP synthase subunit beta, mitochondrial(P06576)&NADH-ubiquinone oxidoreductase chain 6(P03923)&NAD-dependent deacetylase sirtuin-1(Q96EB6)&Peroxisome proliferator-activated receptor gamma(P37231)&Transcription factor AP-1(P05412)&In | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATB-3-E | Cathepsin B (cluster #3 Of 6), Eukaryotic | Eukaryotes | 8600 | 0.79 | Binding ≤ 10μM |
| CATL1-2-E | Cathepsin L (cluster #2 Of 5), Eukaryotic | Eukaryotes | 9300 | 0.78 | Binding ≤ 10μM |
| Q95PM0-3-E | Rhodesain (cluster #3 Of 3), Eukaryotic | Eukaryotes | 5310 | 0.82 | Binding ≤ 10μM |
| TRPA1-5-E | Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic | Eukaryotes | 1320 | 0.91 | Binding ≤ 10μM |
| Z50425-19-O | Plasmodium Falciparum (cluster #19 Of 22), Other | Other | 5210 | 0.82 | Functional ≤ 10μM |
| Z80156-11-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other | Other | 5500 | 0.82 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATB_HUMAN | P07858 | Cathepsin B, Human | 8600 | 0.79 | Binding ≤ 10μM |
| CATL1_HUMAN | P07711 | Cathepsin L, Human | 9300 | 0.78 | Binding ≤ 10μM |
| Q95PM0_TRYBR | Q95PM0 | Rhodesain, Trybr | 5310 | 0.82 | Binding ≤ 10μM |
| TRPA1_HUMAN | O75762 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Human | 1910 | 0.89 | Binding ≤ 10μM |
| TRPA1_MOUSE | Q8BLA8 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse | 1320 | 0.91 | Binding ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 5500 | 0.82 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5210 | 0.82 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Assembly of collagen fibrils and other multimeric structures | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| Endosomal/Vacuolar pathway | |
| MHC class II antigen presentation | |
| Trafficking and processing of endosomal TLR | |
| TRP channels |
