Tetroazolemycin A
| Internal ID | d4e47e1c-e78f-4c06-a17a-d87990a6dbc6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1S,6S)-7,9-bis[[(2S,4S)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]methyl]-3,4-dithia-7,9-diazabicyclo[4.2.2]decane-8,10-dione |
| SMILES (Canonical) | CN1C(CSC1C2COC(=N2)C3=CC=CC=C3O)CN4C5CSSCC(C4=O)N(C5=O)CC6CSC(N6C)C7COC(=N7)C8=CC=CC=C8O |
| SMILES (Isomeric) | CN1[C@H](CS[C@H]1[C@@H]2COC(=N2)C3=CC=CC=C3O)CN4[C@@H]5CSSC[C@H](C4=O)N(C5=O)C[C@H]6CS[C@H](N6C)[C@@H]7COC(=N7)C8=CC=CC=C8O |
| InChI | InChI=1S/C34H40N6O6S4/c1-37-19(15-47-33(37)23-13-45-29(35-23)21-7-3-5-9-27(21)41)11-39-25-17-49-50-18-26(31(39)43)40(32(25)44)12-20-16-48-34(38(20)2)24-14-46-30(36-24)22-8-4-6-10-28(22)42/h3-10,19-20,23-26,33-34,41-42H,11-18H2,1-2H3/t19-,20-,23-,24-,25+,26+,33-,34-/m0/s1 |
| InChI Key | PLNJNPILMFLHRV-KHNVGTOXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H40N6O6S4 |
| Molecular Weight | 757.00 g/mol |
| Exact Mass | 756.18921771 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7614 | 76.14% |
| Caco-2 | - | 0.8419 | 84.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6494 | 64.94% |
| OATP2B1 inhibitior | + | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | + | 0.7687 | 76.87% |
| P-glycoprotein substrate | - | 0.6474 | 64.74% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.5778 | 57.78% |
| CYP2C9 inhibition | - | 0.5570 | 55.70% |
| CYP2C19 inhibition | - | 0.5154 | 51.54% |
| CYP2D6 inhibition | - | 0.8100 | 81.00% |
| CYP1A2 inhibition | - | 0.7206 | 72.06% |
| CYP2C8 inhibition | - | 0.6258 | 62.58% |
| CYP inhibitory promiscuity | - | 0.5877 | 58.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7830 | 78.30% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8342 | 83.42% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5963 | 59.63% |
| Acute Oral Toxicity (c) | III | 0.6126 | 61.26% |
| Estrogen receptor binding | + | 0.8254 | 82.54% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | + | 0.6423 | 64.23% |
| PPAR gamma | + | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.8586 | 85.86% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.23% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.51% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.50% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.31% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.21% | 82.69% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.81% | 91.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.15% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.81% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.14% | 100.00% |
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 | 139586240 |
| LOTUS | LTS0153407 |
| wikiData | Q77502082 |