N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-phosphanyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-phosphanyloxyoxan-3-yl]acetamide
| Internal ID | c51aa5f9-cb5f-45f9-a56e-5a315801b0de |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-phosphanyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-phosphanyloxyoxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30N2O10P2/c1-5(21)17-9-11(23)13(7(3-19)25-16(9)28-30)27-15-10(18-6(2)22)12(24)14(29)8(4-20)26-15/h7-16,19-20,23-24H,3-4,29-30H2,1-2H3,(H,17,21)(H,18,22) |
| InChI Key | RGTCZUMRQASRKW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H30N2O10P2 |
| Molecular Weight | 472.36 g/mol |
| Exact Mass | 472.13756915 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -3.41 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-phosphanyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-phosphanyloxyoxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/923f3460-8635-11ee-b639-85c32d540bd1.jpg "2D Structure of N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-phosphanyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-phosphanyloxyoxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9905 | 99.05% |
| Caco-2 | - | 0.8839 | 88.39% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6756 | 67.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7744 | 77.44% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6058 | 60.58% |
| P-glycoprotein inhibitior | - | 0.7002 | 70.02% |
| P-glycoprotein substrate | - | 0.8236 | 82.36% |
| CYP3A4 substrate | + | 0.5932 | 59.32% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.9326 | 93.26% |
| CYP2C8 inhibition | - | 0.8700 | 87.00% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.8103 | 81.03% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4406 | 44.06% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5893 | 58.93% |
| skin sensitisation | - | 0.8790 | 87.90% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | III | 0.5457 | 54.57% |
| Estrogen receptor binding | + | 0.5738 | 57.38% |
| Androgen receptor binding | - | 0.5804 | 58.04% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | - | 0.6537 | 65.37% |
| Aromatase binding | + | 0.5358 | 53.58% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6567 | 65.67% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.8219 | 82.19% |
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 | 94.90% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.06% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.91% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.26% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.56% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.42% | 85.14% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.21% | 87.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.77% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192581 |
| LOTUS | LTS0076857 |
| wikiData | Q105236053 |