[(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl] acetate
| Internal ID | 99dda9a8-f2ce-4ba2-b4f9-577880c5dbb6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl] acetate |
| SMILES (Canonical) | CC(C(CCCCCCCCCCCCCCC(=O)CCCCCCCC(C(C)NC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C |
| SMILES (Isomeric) | C[C@H]([C@@H](CCCCCCCCCCCCCCC(=O)CCCCCCC[C@H]([C@@H](C)NC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C |
| InChI | InChI=1S/C36H66N2O7/c1-28(37-30(3)39)35(44-32(5)41)26-22-18-14-12-10-8-7-9-11-13-16-20-24-34(43)25-21-17-15-19-23-27-36(45-33(6)42)29(2)38-31(4)40/h28-29,35-36H,7-27H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-,35-,36-/m1/s1 |
| InChI Key | MNBLIGIQPDVQBC-ZUQQKRAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H66N2O7 |
| Molecular Weight | 638.90 g/mol |
| Exact Mass | 638.48700245 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r26r27r-227-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl-acetate.jpg "2D Structure of [(2R,3R,26R,27R)-2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7345 | 73.45% |
| Caco-2 | - | 0.8249 | 82.49% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8998 | 89.98% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | + | 0.9529 | 95.29% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein substrate | - | 0.6799 | 67.99% |
| CYP3A4 substrate | + | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.8282 | 82.82% |
| CYP2C9 inhibition | - | 0.8121 | 81.21% |
| CYP2C19 inhibition | - | 0.8291 | 82.91% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.9746 | 97.46% |
| CYP inhibitory promiscuity | - | 0.7234 | 72.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8723 | 87.23% |
| Carcinogenicity (trinary) | Non-required | 0.6875 | 68.75% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.8832 | 88.32% |
| Skin irritation | - | 0.8913 | 89.13% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4636 | 46.36% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5467 | 54.67% |
| skin sensitisation | - | 0.9486 | 94.86% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7497 | 74.97% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8200 | 82.00% |
| Acute Oral Toxicity (c) | III | 0.7672 | 76.72% |
| Estrogen receptor binding | + | 0.6775 | 67.75% |
| Androgen receptor binding | - | 0.6873 | 68.73% |
| Thyroid receptor binding | - | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.6044 | 60.44% |
| Aromatase binding | + | 0.5783 | 57.83% |
| PPAR gamma | + | 0.5877 | 58.77% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| Fish aquatic toxicity | + | 0.7995 | 79.95% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.74% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.62% | 95.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.47% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.44% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 88.81% | 97.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.54% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.99% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.32% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.14% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.28% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.18% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163193187 |
| LOTUS | LTS0195864 |
| wikiData | Q105168252 |