Me-DL-Tyr-DL-N(Me)Tyr-DL-Leu-DL-Ala-OH
| Internal ID | 351e14b1-7558-42da-aea3-b3cb639e8430 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[3-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40N4O7/c1-17(2)14-23(26(36)31-18(3)29(39)40)32-27(37)25(16-20-8-12-22(35)13-9-20)33(5)28(38)24(30-4)15-19-6-10-21(34)11-7-19/h6-13,17-18,23-25,30,34-35H,14-16H2,1-5H3,(H,31,36)(H,32,37)(H,39,40) |
| InChI Key | RMTBEJIJFWZNPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40N4O7 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.28969963 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8584 | 85.84% |
| Caco-2 | - | 0.8189 | 81.89% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5892 | 58.92% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.8655 | 86.55% |
| P-glycoprotein inhibitior | + | 0.7331 | 73.31% |
| P-glycoprotein substrate | + | 0.8112 | 81.12% |
| CYP3A4 substrate | + | 0.5943 | 59.43% |
| CYP2C9 substrate | - | 0.6178 | 61.78% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.6233 | 62.33% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.7411 | 74.11% |
| CYP2D6 inhibition | - | 0.8512 | 85.12% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | - | 0.7448 | 74.48% |
| CYP inhibitory promiscuity | - | 0.9381 | 93.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7253 | 72.53% |
| Carcinogenicity (trinary) | Non-required | 0.6472 | 64.72% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | - | 0.8279 | 82.79% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6458 | 64.58% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5410 | 54.10% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8337 | 83.37% |
| Nephrotoxicity | - | 0.6927 | 69.27% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.6830 | 68.30% |
| Androgen receptor binding | + | 0.7155 | 71.55% |
| Thyroid receptor binding | + | 0.6299 | 62.99% |
| Glucocorticoid receptor binding | + | 0.7252 | 72.52% |
| Aromatase binding | + | 0.5221 | 52.21% |
| PPAR gamma | + | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 99.75% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.62% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.92% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.21% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.53% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.36% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.73% | 93.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.65% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.43% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.21% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 89.99% | 96.85% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.94% | 92.80% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.51% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.50% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.00% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.52% | 83.82% |
| CHEMBL1944 | P08473 | Neprilysin | 84.02% | 92.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.09% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.49% | 91.19% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.77% | 98.35% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.18% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.95% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.41% | 85.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.22% | 97.23% |
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 | 85123929 |
| LOTUS | LTS0213113 |
| wikiData | Q104196752 |