[1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] hexadecanoate
| Internal ID | 58442513-bc6b-467c-9f46-86a2641113ec |
| 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] hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(35)39-28(25-18-30-20-38-25)29-31-22(19-37-29)23(33)17-24(34)27(36)21(2)32/h18-21,23-24,27-28,32-34,36H,3-17H2,1-2H3/t21-,23+,24-,27+,28?/m0/s1 |
| InChI Key | IENOJZZRNLCRQF-YEESQXSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48N2O8 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.34106649 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 22 |
| 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] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/13-oxazol-5-yl-4-1r3s4r5s-1345-tetrahydroxyhexyl-13-oxazol-2-ylmethyl-hexadecanoate.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] hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6806 | 68.06% |
| Caco-2 | - | 0.8481 | 84.81% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6491 | 64.91% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8310 | 83.10% |
| P-glycoprotein inhibitior | + | 0.6167 | 61.67% |
| P-glycoprotein substrate | - | 0.5186 | 51.86% |
| CYP3A4 substrate | + | 0.5717 | 57.17% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7294 | 72.94% |
| CYP2C9 inhibition | - | 0.7969 | 79.69% |
| CYP2C19 inhibition | - | 0.7667 | 76.67% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.6967 | 69.67% |
| CYP2C8 inhibition | + | 0.5640 | 56.40% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4186 | 41.86% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7202 | 72.02% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6007 | 60.07% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | + | 0.7302 | 73.02% |
| Androgen receptor binding | + | 0.5885 | 58.85% |
| Thyroid receptor binding | - | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.5374 | 53.74% |
| Aromatase binding | + | 0.5821 | 58.21% |
| PPAR gamma | - | 0.5547 | 55.47% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6742 | 67.42% |
| Fish aquatic toxicity | + | 0.8190 | 81.90% |
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 | 97.62% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.36% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.34% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.99% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.14% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.81% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.29% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.29% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.90% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.51% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.83% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.21% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.49% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.44% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101989151 |
| LOTUS | LTS0273192 |
| wikiData | Q105111877 |