[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxopyridin-2-yl]-phenylmethyl] acetate
| Internal ID | 73eb44c3-a71b-42e6-9378-2fecf330b694 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxopyridin-2-yl]-phenylmethyl] acetate |
| SMILES (Canonical) | CCC(C)C(=O)NC(=O)C1=CN(C(=CC1=O)C(C2=CC=CC=C2)OC(=O)C)CCO |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)NC(=O)C1=CN(C(=CC1=O)[C@H](C2=CC=CC=C2)OC(=O)C)CCO |
| InChI | InChI=1S/C22H26N2O6/c1-4-14(2)21(28)23-22(29)17-13-24(10-11-25)18(12-19(17)27)20(30-15(3)26)16-8-6-5-7-9-16/h5-9,12-14,20,25H,4,10-11H2,1-3H3,(H,23,28,29)/t14-,20+/m1/s1 |
| InChI Key | QLDSNWFOEOVFHQ-VLIAUNLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.17908655 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxopyridin-2-yl]-phenylmethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/60b659e0-83d4-11ee-8fed-63ffd70be42f.jpg "2D Structure of [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxopyridin-2-yl]-phenylmethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9118 | 91.18% |
| Caco-2 | - | 0.7474 | 74.74% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7047 | 70.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | + | 0.5869 | 58.69% |
| P-glycoprotein substrate | + | 0.6096 | 60.96% |
| CYP3A4 substrate | + | 0.5265 | 52.65% |
| CYP2C9 substrate | + | 0.6076 | 60.76% |
| CYP2D6 substrate | - | 0.8916 | 89.16% |
| CYP3A4 inhibition | - | 0.6630 | 66.30% |
| CYP2C9 inhibition | - | 0.7456 | 74.56% |
| CYP2C19 inhibition | - | 0.7394 | 73.94% |
| CYP2D6 inhibition | - | 0.8225 | 82.25% |
| CYP1A2 inhibition | - | 0.8257 | 82.57% |
| CYP2C8 inhibition | - | 0.8212 | 82.12% |
| CYP inhibitory promiscuity | - | 0.6325 | 63.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9906 | 99.06% |
| Skin irritation | - | 0.8389 | 83.89% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6721 | 67.21% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5501 | 55.01% |
| skin sensitisation | - | 0.9222 | 92.22% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6682 | 66.82% |
| Acute Oral Toxicity (c) | III | 0.6907 | 69.07% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7786 | 77.86% |
| Thyroid receptor binding | - | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.5757 | 57.57% |
| Aromatase binding | - | 0.6008 | 60.08% |
| PPAR gamma | + | 0.6798 | 67.98% |
| Honey bee toxicity | - | 0.8752 | 87.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5167 | 51.67% |
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 | 99.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.93% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.25% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.12% | 87.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.66% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.55% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.48% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.40% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.38% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163105677 |
| LOTUS | LTS0178780 |
| wikiData | Q105223503 |