Niazimicin A
| Internal ID | a726b064-60b4-4d6b-9aad-f813a6bab1cb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | O-ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate |
| SMILES (Canonical) | CCOC(=S)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)O)O)O |
| SMILES (Isomeric) | CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O |
| InChI | InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)/t9-,12-,13+,14+,15-/m0/s1 |
| InChI Key | JOSHUAQJVMGTGS-NBUQLFNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO6S |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.12460863 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Niazimicin A |
| AKOS040762116 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6296 | 62.96% |
| Caco-2 | - | 0.6528 | 65.28% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5297 | 52.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9329 | 93.29% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8608 | 86.08% |
| P-glycoprotein inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein substrate | - | 0.8155 | 81.55% |
| CYP3A4 substrate | + | 0.5769 | 57.69% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8373 | 83.73% |
| CYP3A4 inhibition | - | 0.6423 | 64.23% |
| CYP2C9 inhibition | - | 0.6624 | 66.24% |
| CYP2C19 inhibition | - | 0.5536 | 55.36% |
| CYP2D6 inhibition | - | 0.7656 | 76.56% |
| CYP1A2 inhibition | - | 0.6675 | 66.75% |
| CYP2C8 inhibition | - | 0.6613 | 66.13% |
| CYP inhibitory promiscuity | + | 0.5902 | 59.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7816 | 78.16% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4205 | 42.05% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6656 | 66.56% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8981 | 89.81% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | - | 0.5328 | 53.28% |
| Androgen receptor binding | - | 0.7373 | 73.73% |
| Thyroid receptor binding | + | 0.6165 | 61.65% |
| Glucocorticoid receptor binding | + | 0.5634 | 56.34% |
| Aromatase binding | - | 0.5602 | 56.02% |
| PPAR gamma | - | 0.4871 | 48.71% |
| Honey bee toxicity | - | 0.7233 | 72.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8242 | 82.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.19% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.91% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.90% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.80% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL1944 | P08473 | Neprilysin | 82.77% | 92.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10247749 |
| NPASS | NPC199652 |
| LOTUS | LTS0113064 |
| wikiData | Q105132505 |