propionyl-DL-Tyr-DL-xiIle-DL-Phe-ol
| Internal ID | adfc9352-7475-4423-b839-6530766f5b91 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37N3O5/c1-4-18(3)25(27(35)28-21(17-31)15-19-9-7-6-8-10-19)30-26(34)23(29-24(33)5-2)16-20-11-13-22(32)14-12-20/h6-14,18,21,23,25,31-32H,4-5,15-17H2,1-3H3,(H,28,35)(H,29,33)(H,30,34) |
| InChI Key | LLNCQMGXHNBIJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H37N3O5 |
| Molecular Weight | 483.60 g/mol |
| Exact Mass | 483.27332129 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7988 | 79.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | + | 0.6827 | 68.27% |
| P-glycoprotein substrate | + | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.5588 | 55.88% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.8075 | 80.75% |
| CYP3A4 inhibition | - | 0.5208 | 52.08% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.6887 | 68.87% |
| CYP2D6 inhibition | - | 0.7276 | 72.76% |
| CYP1A2 inhibition | - | 0.8950 | 89.50% |
| CYP2C8 inhibition | + | 0.4931 | 49.31% |
| CYP inhibitory promiscuity | - | 0.8750 | 87.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7420 | 74.20% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.8413 | 84.13% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6954 | 69.54% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6238 | 62.38% |
| skin sensitisation | - | 0.9267 | 92.67% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.6995 | 69.95% |
| Estrogen receptor binding | + | 0.6342 | 63.42% |
| Androgen receptor binding | + | 0.6731 | 67.31% |
| Thyroid receptor binding | - | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.6643 | 66.43% |
| Aromatase binding | - | 0.6499 | 64.99% |
| PPAR gamma | + | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8945 | 89.45% |
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 | 99.82% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.49% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.75% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.70% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.10% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.88% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.74% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.71% | 96.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.79% | 91.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.07% | 89.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.33% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.33% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.39% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.26% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.46% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.29% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.80% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162814363 |
| LOTUS | LTS0251861 |
| wikiData | Q104171067 |