Cyclo(glutamyl-alanyl-isoleucyl-leucyl-tryptophyl)
| Internal ID | 0d62e966-8a74-4050-8db1-07454e2830d7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpent-4-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44N6O7/c1-6-18(4)27(37-28(41)19(5)32)31(44)36-24(13-17(2)3)30(43)35-25(29(42)34-21(16-38)11-12-26(39)40)14-20-15-33-23-10-8-7-9-22(20)23/h7-10,15-16,18-19,21,24-25,27,33H,2,6,11-14,32H2,1,3-5H3,(H,34,42)(H,35,43)(H,36,44)(H,37,41)(H,39,40)/t18-,19-,21+,24-,25+,27+/m0/s1 |
| InChI Key | MBHURWYWZFYDQD-HDUXTRFBSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C31H44N6O7 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.32714776 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| Cyclo(Glu-Ala-Ile-Leu-Trp) |
| Cyclo(Ile-Leu-Trp-Glu-Ala) |
| WS-7338B |
| Cyclo(glutamyl-alanyl-isoleucyl-leucyl-tryptophyl) |
| Cyclo(isoleucyl-leucyl-tryptophyl-glutamyl-alanyl) |
| (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpent-4-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid |
| (4R)-4-(((2R)-2-(((2S)-2-(((2R,3S)-2-(((2S)-2-aminopropanoyl)amino)-3-methylpentanoyl)amino)-4-methylpent-4-enoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-5-oxopentanoic acid |
| RefChem:129263 |
| 136553-74-7 |
| BE-18257B |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.8829 | 88.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4067 | 40.67% |
| OATP2B1 inhibitior | + | 0.5656 | 56.56% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.8640 | 86.40% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.9323 | 93.23% |
| P-glycoprotein inhibitior | + | 0.7260 | 72.60% |
| P-glycoprotein substrate | + | 0.7610 | 76.10% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8006 | 80.06% |
| CYP3A4 inhibition | - | 0.6195 | 61.95% |
| CYP2C9 inhibition | - | 0.7293 | 72.93% |
| CYP2C19 inhibition | - | 0.6495 | 64.95% |
| CYP2D6 inhibition | - | 0.8864 | 88.64% |
| CYP1A2 inhibition | - | 0.7867 | 78.67% |
| CYP2C8 inhibition | + | 0.5240 | 52.40% |
| CYP inhibitory promiscuity | - | 0.8260 | 82.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.8022 | 80.22% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | III | 0.5863 | 58.63% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.5339 | 53.39% |
| Thyroid receptor binding | + | 0.6477 | 64.77% |
| Glucocorticoid receptor binding | + | 0.7214 | 72.14% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | + | 0.7356 | 73.56% |
| Honey bee toxicity | - | 0.8103 | 81.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9096 | 90.96% |
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 | 99.55% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.34% | 96.61% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.67% | 96.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.31% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.66% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.54% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.20% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.07% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.49% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.37% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.95% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.67% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.60% | 97.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.40% | 97.06% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.80% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.76% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.52% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.55% | 83.82% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.47% | 97.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.57% | 94.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.29% | 97.21% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.90% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.57% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.24% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.72% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
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 | 197303 |
| LOTUS | LTS0237631 |
| wikiData | Q76084790 |