H-DL-Tyr-DL-Val-DL-Pro-DL-Leu-OH
| Internal ID | 2ea1b8f6-c23e-4f4b-b696-cfe2d433f52b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CC2=CC=C(C=C2)O)N |
| SMILES (Isomeric) | CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CC2=CC=C(C=C2)O)N |
| InChI | InChI=1S/C25H38N4O6/c1-14(2)12-19(25(34)35)27-23(32)20-6-5-11-29(20)24(33)21(15(3)4)28-22(31)18(26)13-16-7-9-17(30)10-8-16/h7-10,14-15,18-21,30H,5-6,11-13,26H2,1-4H3,(H,27,32)(H,28,31)(H,34,35) |
| InChI Key | RITYBYCZDREYDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38N4O6 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6347 | 63.47% |
| Caco-2 | - | 0.8425 | 84.25% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8197 | 81.97% |
| P-glycoprotein inhibitior | - | 0.4901 | 49.01% |
| P-glycoprotein substrate | + | 0.7084 | 70.84% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8015 | 80.15% |
| CYP3A4 inhibition | - | 0.8560 | 85.60% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.8970 | 89.70% |
| CYP2C8 inhibition | - | 0.7200 | 72.00% |
| CYP inhibitory promiscuity | - | 0.9507 | 95.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9792 | 97.92% |
| Skin irritation | - | 0.7849 | 78.49% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5832 | 58.32% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6179 | 61.79% |
| skin sensitisation | - | 0.9002 | 90.02% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8761 | 87.61% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | + | 0.6157 | 61.57% |
| Androgen receptor binding | + | 0.6053 | 60.53% |
| Thyroid receptor binding | + | 0.5882 | 58.82% |
| Glucocorticoid receptor binding | + | 0.6318 | 63.18% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5661 | 56.61% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8788 | 87.88% |
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% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.84% | 93.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.50% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.79% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.84% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.19% | 98.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.05% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.86% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL268 | P43235 | Cathepsin K | 93.36% | 96.85% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 92.01% | 92.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.69% | 91.19% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.51% | 96.67% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.20% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.80% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.51% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.38% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.12% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.27% | 90.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.11% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.63% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.61% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.49% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.44% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.86% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.79% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.39% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.39% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.99% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.88% | 99.35% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.84% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.62% | 97.21% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.61% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.13% | 93.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 84.85% | 97.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.36% | 97.14% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.98% | 93.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.93% | 90.08% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.94% | 92.29% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.51% | 83.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.83% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.49% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20046753 |
| LOTUS | LTS0225912 |
| wikiData | Q104196646 |