Ac-DL-xiIle-DL-N(Me)Tyr-DL-Leu-OH
| Internal ID | 8a0b24ef-6472-414b-b1e7-949ee495551c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C |
| InChI | InChI=1S/C24H37N3O6/c1-7-15(4)21(25-16(5)28)23(31)27(6)20(13-17-8-10-18(29)11-9-17)22(30)26-19(24(32)33)12-14(2)3/h8-11,14-15,19-21,29H,7,12-13H2,1-6H3,(H,25,28)(H,26,30)(H,32,33) |
| InChI Key | YHTMLXXWOFCLDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37N3O6 |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.26823591 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9232 | 92.32% |
| Caco-2 | - | 0.7393 | 73.93% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6016 | 60.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8394 | 83.94% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6426 | 64.26% |
| P-glycoprotein inhibitior | - | 0.4947 | 49.47% |
| P-glycoprotein substrate | + | 0.7890 | 78.90% |
| CYP3A4 substrate | + | 0.5973 | 59.73% |
| CYP2C9 substrate | + | 0.6375 | 63.75% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.7483 | 74.83% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.7424 | 74.24% |
| CYP2D6 inhibition | - | 0.8935 | 89.35% |
| CYP1A2 inhibition | - | 0.8773 | 87.73% |
| CYP2C8 inhibition | - | 0.7008 | 70.08% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6964 | 69.64% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.8054 | 80.54% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4580 | 45.80% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7837 | 78.37% |
| Nephrotoxicity | + | 0.4546 | 45.46% |
| Acute Oral Toxicity (c) | III | 0.6494 | 64.94% |
| Estrogen receptor binding | + | 0.5529 | 55.29% |
| Androgen receptor binding | + | 0.5876 | 58.76% |
| Thyroid receptor binding | + | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.6293 | 62.93% |
| Aromatase binding | - | 0.5480 | 54.80% |
| PPAR gamma | - | 0.4849 | 48.49% |
| Honey bee toxicity | - | 0.8591 | 85.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 99.83% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.60% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.23% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.06% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.58% | 99.17% |
| CHEMBL268 | P43235 | Cathepsin K | 94.54% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.49% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.31% | 90.20% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.60% | 95.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.53% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.52% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.73% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.37% | 91.19% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.15% | 97.56% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 85.72% | 92.80% |
| CHEMBL1944 | P08473 | Neprilysin | 85.53% | 92.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.41% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.08% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.77% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.19% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.91% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.33% | 96.37% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
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 | 162992186 |
| LOTUS | LTS0151238 |
| wikiData | Q104201721 |