Azalomycin
| Internal ID | 14a772d1-ef90-4bb0-82d6-f0546d09cc4a |
| Taxonomy | Organosulfur compounds > Thioethers > Aryl thioethers |
| IUPAC Name | [(1S,2R,3S,4R,6R,7R,8R,12R)-4-ethyl-3-hydroxy-2,4,7,12-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)9-7-13(2)24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1 |
| InChI Key | VUSKAKFAMMEXDX-WBUYAQKGSA-N |
| Popularity | 86 references in papers |
| Molecular Formula | C24H38N4O4S |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.26137688 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Azalomycina |
| Azalomycinum |
| Azalomycin [INN:BAN] |
| UNII-VZ2M4595UZ |
| VZ2M4595UZ |
| 54182-65-9 |
| DTXSID30202530 |
| azalomicina |
| azalomycine |
| ((1S,2R,3S,4R,6R,7R,8R,12R)-4-ethyl-3-hydroxy-2,4,7,12-tetramethyl-9-oxo-6-tricyclo(5.4.3.01,8)tetradecanyl) 2-((5-amino-1H-1,2,4-triazol-3-yl)sulfanyl)acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9252 | 92.52% |
| Caco-2 | - | 0.6694 | 66.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.4511 | 45.11% |
| P-glycoprotein substrate | + | 0.6281 | 62.81% |
| CYP3A4 substrate | + | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | + | 0.5725 | 57.25% |
| CYP2C9 inhibition | - | 0.6466 | 64.66% |
| CYP2C19 inhibition | - | 0.5747 | 57.47% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | - | 0.7269 | 72.69% |
| CYP2C8 inhibition | + | 0.4891 | 48.91% |
| CYP inhibitory promiscuity | - | 0.8097 | 80.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5313 | 53.13% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4126 | 41.26% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7920 | 79.20% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.7301 | 73.01% |
| Androgen receptor binding | + | 0.6032 | 60.32% |
| Thyroid receptor binding | + | 0.6094 | 60.94% |
| Glucocorticoid receptor binding | + | 0.6428 | 64.28% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.5215 | 52.15% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.12% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.21% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.17% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.66% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.97% | 82.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.98% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.12% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.71% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.24% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.24% | 92.62% |
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.
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| There are no matching plants. |
| PubChem | 56843156 |
| LOTUS | LTS0143031 |
| wikiData | Q76729062 |