[1-Acetamido-3-[22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,19-dienyl-acetylamino]propan-2-yl] acetate
| Internal ID | 305c8fdb-8a5a-4550-ba28-7edf13283ad4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [1-acetamido-3-[22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,19-dienyl-acetylamino]propan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H70N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46) |
| InChI Key | VNIFANBKXSABCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H70N4O8 |
| Molecular Weight | 735.00 g/mol |
| Exact Mass | 734.51936520 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of [1-Acetamido-3-[22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,19-dienyl-acetylamino]propan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d08212f0-85cb-11ee-883e-b9215b8b0b92.jpg "2D Structure of [1-Acetamido-3-[22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,19-dienyl-acetylamino]propan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6268 | 62.68% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7334 | 73.34% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9939 | 99.39% |
| P-glycoprotein inhibitior | + | 0.7603 | 76.03% |
| P-glycoprotein substrate | - | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.8058 | 80.58% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | - | 0.8841 | 88.41% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.8478 | 84.78% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5516 | 55.16% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6932 | 69.32% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5682 | 56.82% |
| Acute Oral Toxicity (c) | III | 0.5421 | 54.21% |
| Estrogen receptor binding | + | 0.7727 | 77.27% |
| Androgen receptor binding | - | 0.5170 | 51.70% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5983 | 59.83% |
| Aromatase binding | + | 0.5372 | 53.72% |
| PPAR gamma | + | 0.6623 | 66.23% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5762 | 57.62% |
| Fish aquatic toxicity | - | 0.3856 | 38.56% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.38% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.90% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.66% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.88% | 97.21% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.77% | 92.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.24% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.48% | 95.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.96% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.64% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.50% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.09% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.37% | 85.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.07% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.64% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.52% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
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compound!
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| PubChem | 85184545 |
| LOTUS | LTS0257698 |
| wikiData | Q105289633 |