Azoxymycin A
| Internal ID | babb38f8-050a-49f7-b326-a597daa0e029 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Triarylamines |
| IUPAC Name | [4-[(1E,3E)-5-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-oxopenta-1,3-dienyl]phenyl]-[4-[(1E,3E)-5-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-oxopenta-1,3-dienyl]phenyl]imino-oxidoazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H34N6O9/c33-27(39)19-17-25(31(43)44)35-29(41)7-3-1-5-21-9-13-23(14-10-21)37-38(47)24-15-11-22(12-16-24)6-2-4-8-30(42)36-26(32(45)46)18-20-28(34)40/h1-16,25-26H,17-20H2,(H2,33,39)(H2,34,40)(H,35,41)(H,36,42)(H,43,44)(H,45,46)/b5-1+,6-2+,7-3+,8-4+,38-37? |
| InChI Key | WSIYCVSSMDOSIR-WZOFXVQXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H34N6O9 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.23872668 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7367 | 73.67% |
| Caco-2 | - | 0.8721 | 87.21% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6783 | 67.83% |
| OATP2B1 inhibitior | + | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.6212 | 62.12% |
| P-glycoprotein inhibitior | + | 0.7499 | 74.99% |
| P-glycoprotein substrate | - | 0.7228 | 72.28% |
| CYP3A4 substrate | + | 0.5498 | 54.98% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.7532 | 75.32% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8989 | 89.89% |
| CYP2C8 inhibition | - | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5338 | 53.38% |
| Carcinogenicity (trinary) | Non-required | 0.4729 | 47.29% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6485 | 64.85% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8365 | 83.65% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.8683 | 86.83% |
| Thyroid receptor binding | + | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | + | 0.6519 | 65.19% |
| Aromatase binding | - | 0.5362 | 53.62% |
| PPAR gamma | + | 0.7129 | 71.29% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.67% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.20% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.75% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 90.91% | 89.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.84% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.32% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.13% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588705 |
| LOTUS | LTS0041302 |
| wikiData | Q105311886 |