[(2R)-1-acetamido-3-[22-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosyl-acetylamino]propan-2-yl] acetate
| Internal ID | e858c43f-ffa7-4725-b760-d9c65366b16a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(2R)-1-acetamido-3-[22-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosyl-acetylamino]propan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)NCC(CN(CCCCCCCCCCCCCCCCCCCCCCN(CC(CNC(=O)C)OC(=O)C)C(=O)C)C(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)NC[C@H](CN(CCCCCCCCCCCCCCCCCCCCCCN(C[C@H](CNC(=O)C)OC(=O)C)C(=O)C)C(=O)C)OC(=O)C |
| InChI | InChI=1S/C40H74N4O8/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/h39-40H,7-32H2,1-6H3,(H,41,45)(H,42,46)/t39-,40+ |
| InChI Key | KVMQSVWDAJBGML-LQDDJWCHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H74N4O8 |
| Molecular Weight | 739.00 g/mol |
| Exact Mass | 738.55066533 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of [(2R)-1-acetamido-3-[22-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosyl-acetylamino]propan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/138bf490-86e4-11ee-a6b0-c34ea131cca4.jpg "2D Structure of [(2R)-1-acetamido-3-[22-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosyl-acetylamino]propan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4628 | 46.28% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6989 | 69.89% |
| OATP2B1 inhibitior | - | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.7350 | 73.50% |
| P-glycoprotein substrate | - | 0.6576 | 65.76% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.8324 | 83.24% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.8961 | 89.61% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | - | 0.9517 | 95.17% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.8867 | 88.67% |
| Skin irritation | - | 0.8860 | 88.60% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5728 | 57.28% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6099 | 60.99% |
| skin sensitisation | - | 0.9089 | 90.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6219 | 62.19% |
| Acute Oral Toxicity (c) | III | 0.5954 | 59.54% |
| Estrogen receptor binding | + | 0.7132 | 71.32% |
| Androgen receptor binding | - | 0.5346 | 53.46% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | + | 0.5900 | 59.00% |
| Aromatase binding | + | 0.5668 | 56.68% |
| PPAR gamma | + | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.8789 | 87.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5738 | 57.38% |
| Fish aquatic toxicity | - | 0.5991 | 59.91% |
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 | 97.04% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.02% | 97.29% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.89% | 95.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.63% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.08% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.21% | 97.21% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.12% | 85.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.45% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.34% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.09% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.74% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.90% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.48% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.28% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186731 |
| LOTUS | LTS0151307 |
| wikiData | Q105146619 |