[1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] 12-methyltridecanoate
| Internal ID | 7795fa57-7c60-4e6d-a9dc-9de7ba947d55 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > 2,4-disubstituted oxazoles |
| IUPAC Name | [1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] 12-methyltridecanoate |
| SMILES (Canonical) | CC(C)CCCCCCCCCCC(=O)OC(C1=CN=CO1)C2=NC(=CO2)C(CC(C(C(C)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]([C@H](C[C@H](C1=COC(=N1)C(C2=CN=CO2)OC(=O)CCCCCCCCCCC(C)C)O)O)O)O |
| InChI | InChI=1S/C27H44N2O8/c1-18(2)12-10-8-6-4-5-7-9-11-13-24(33)37-26(23-15-28-17-36-23)27-29-20(16-35-27)21(31)14-22(32)25(34)19(3)30/h15-19,21-22,25-26,30-32,34H,4-14H2,1-3H3/t19-,21+,22-,25+,26?/m0/s1 |
| InChI Key | MTOKQAVACDTPPW-DSVNLBSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44N2O8 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.30976637 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] 12-methyltridecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/072aff60-85c9-11ee-afd8-47a3dda5b77d.jpg "2D Structure of [1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] 12-methyltridecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6133 | 61.33% |
| Caco-2 | - | 0.8269 | 82.69% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6769 | 67.69% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.7940 | 79.40% |
| P-glycoprotein inhibitior | + | 0.6027 | 60.27% |
| P-glycoprotein substrate | + | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.6269 | 62.69% |
| CYP2C9 inhibition | - | 0.8045 | 80.45% |
| CYP2C19 inhibition | - | 0.7801 | 78.01% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.7810 | 78.10% |
| CYP2C8 inhibition | + | 0.4876 | 48.76% |
| CYP inhibitory promiscuity | - | 0.7636 | 76.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4538 | 45.38% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7086 | 70.86% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5248 | 52.48% |
| Acute Oral Toxicity (c) | III | 0.6350 | 63.50% |
| Estrogen receptor binding | + | 0.6774 | 67.74% |
| Androgen receptor binding | + | 0.5633 | 56.33% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | - | 0.5493 | 54.93% |
| Aromatase binding | + | 0.5555 | 55.55% |
| PPAR gamma | - | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6274 | 62.74% |
| Fish aquatic toxicity | + | 0.8076 | 80.76% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.43% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.53% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.35% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.68% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.60% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.12% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.63% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.93% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.94% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.33% | 93.10% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.08% | 96.25% |
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 | 101989149 |
| LOTUS | LTS0146018 |
| wikiData | Q105171801 |