H-DL-Arg-DL-Leu-DL-Arg-DL-Arg-DL-Arg-NHEtPh
| Internal ID | bde86c30-d231-4b57-b3f8-765a3a267deb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H70N18O5/c1-23(2)22-29(56-30(57)25(39)12-6-17-49-35(40)41)34(61)55-28(15-9-20-52-38(46)47)33(60)54-27(14-8-19-51-37(44)45)32(59)53-26(13-7-18-50-36(42)43)31(58)48-21-16-24-10-4-3-5-11-24/h3-5,10-11,23,25-29H,6-9,12-22,39H2,1-2H3,(H,48,58)(H,53,59)(H,54,60)(H,55,61)(H,56,57)(H4,40,41,49)(H4,42,43,50)(H4,44,45,51)(H4,46,47,52) |
| InChI Key | IQPCVCCHGSBSRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H70N18O5 |
| Molecular Weight | 859.10 g/mol |
| Exact Mass | 858.57765741 g/mol |
| Topological Polar Surface Area (TPSA) | 429.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -4.13 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9392 | 93.92% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5729 | 57.29% |
| OATP2B1 inhibitior | - | 0.5742 | 57.42% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein inhibitior | + | 0.7585 | 75.85% |
| P-glycoprotein substrate | + | 0.9210 | 92.10% |
| CYP3A4 substrate | + | 0.6049 | 60.49% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7576 | 75.76% |
| CYP3A4 inhibition | - | 0.6730 | 67.30% |
| CYP2C9 inhibition | - | 0.7723 | 77.23% |
| CYP2C19 inhibition | - | 0.6623 | 66.23% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.9031 | 90.31% |
| CYP2C8 inhibition | - | 0.6302 | 63.02% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7037 | 70.37% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4417 | 44.17% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5398 | 53.98% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.7132 | 71.32% |
| Estrogen receptor binding | + | 0.7725 | 77.25% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | - | 0.4662 | 46.62% |
| Aromatase binding | + | 0.6505 | 65.05% |
| PPAR gamma | + | 0.7092 | 70.92% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6428 | 64.28% |
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 | 99.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.52% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.22% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.91% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.67% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.49% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.58% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.34% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.19% | 92.29% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.04% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.63% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.31% | 97.21% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.80% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.26% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.04% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.63% | 97.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.08% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.86% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.84% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.46% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.62% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.16% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.90% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.89% | 99.35% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.48% | 96.03% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.36% | 89.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.00% | 93.00% |
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compound!
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| PubChem | 162862784 |
| LOTUS | LTS0021921 |
| wikiData | Q104169016 |