[(1S,3R,4S,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] henicosanoate
| Internal ID | 4f3d6bbd-a1f1-4cbb-a0da-1de04747da07 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > 2,4-disubstituted oxazoles |
| IUPAC Name | [(1S,3R,4S,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] henicosanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(C(C(C)O)O)O)C1=COC(=N1)CC2=CN=CO2 |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[C@H]([C@H]([C@H](C)O)O)O)C1=COC(=N1)CC2=CN=CO2 |
| InChI | InChI=1S/C34H58N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)43-31(23-30(38)34(40)27(2)37)29-25-41-32(36-29)22-28-24-35-26-42-28/h24-27,30-31,34,37-38,40H,3-23H2,1-2H3/t27-,30+,31-,34-/m0/s1 |
| InChI Key | UTUBLIPCJHOMFB-OBSQGUSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H58N2O7 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.42440219 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 7.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] henicosanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r4s5s-345-trihydroxy-1-2-13-oxazol-5-ylmethyl-13-oxazol-4-ylhexyl-henicosanoate.jpg "2D Structure of [(1S,3R,4S,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] henicosanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7607 | 76.07% |
| Caco-2 | - | 0.8432 | 84.32% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9195 | 91.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9333 | 93.33% |
| P-glycoprotein inhibitior | + | 0.6654 | 66.54% |
| P-glycoprotein substrate | - | 0.5137 | 51.37% |
| CYP3A4 substrate | + | 0.5855 | 58.55% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.8221 | 82.21% |
| CYP2C9 inhibition | - | 0.8182 | 81.82% |
| CYP2C19 inhibition | - | 0.7883 | 78.83% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.7490 | 74.90% |
| CYP2C8 inhibition | + | 0.5401 | 54.01% |
| CYP inhibitory promiscuity | - | 0.7129 | 71.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6561 | 65.61% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4431 | 44.31% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7424 | 74.24% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4591 | 45.91% |
| Acute Oral Toxicity (c) | III | 0.6360 | 63.60% |
| Estrogen receptor binding | + | 0.7916 | 79.16% |
| Androgen receptor binding | - | 0.5307 | 53.07% |
| Thyroid receptor binding | - | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | + | 0.5534 | 55.34% |
| Aromatase binding | + | 0.5584 | 55.84% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.7957 | 79.57% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6928 | 69.28% |
| Fish aquatic toxicity | + | 0.7787 | 77.87% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.75% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.26% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.43% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.10% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.92% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.64% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.50% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.02% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.78% | 83.82% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.84% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.86% | 85.94% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.82% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.46% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.34% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.12% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162907067 |
| LOTUS | LTS0024238 |
| wikiData | Q105279099 |