isovaleryl-DL-Val-DL-Val-Sta(3xi,4xi)-DL-Ala-DL-Leu-Me
| Internal ID | 85e8d51f-eb31-442d-817b-b955c606144d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[1-[(5-methyl-2-oxohexan-3-yl)amino]-1-oxopropan-2-yl]heptanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H61N5O7/c1-17(2)13-24(23(12)39)35-31(43)22(11)34-28(42)16-26(40)25(14-18(3)4)36-32(44)30(21(9)10)38-33(45)29(20(7)8)37-27(41)15-19(5)6/h17-22,24-26,29-30,40H,13-16H2,1-12H3,(H,34,42)(H,35,43)(H,36,44)(H,37,41)(H,38,45) |
| InChI Key | JHANZTUCBUPMAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H61N5O7 |
| Molecular Weight | 639.90 g/mol |
| Exact Mass | 639.45709930 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 20 |
| AKOS040747264 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7957 | 79.57% |
| Caco-2 | - | 0.8417 | 84.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7156 | 71.56% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7364 | 73.64% |
| P-glycoprotein inhibitior | - | 0.4778 | 47.78% |
| P-glycoprotein substrate | + | 0.7109 | 71.09% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.7893 | 78.93% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8977 | 89.77% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.9684 | 96.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6828 | 68.28% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.8306 | 83.06% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5775 | 57.75% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9258 | 92.58% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6976 | 69.76% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6141 | 61.41% |
| Acute Oral Toxicity (c) | III | 0.6992 | 69.92% |
| Estrogen receptor binding | + | 0.7025 | 70.25% |
| Androgen receptor binding | + | 0.5463 | 54.63% |
| Thyroid receptor binding | + | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.5239 | 52.39% |
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 | 99.59% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.65% | 98.05% |
| CHEMBL3776 | Q14790 | Caspase-8 | 96.16% | 97.06% |
| CHEMBL3468 | P55210 | Caspase-7 | 95.96% | 95.68% |
| CHEMBL3308 | P55212 | Caspase-6 | 95.85% | 97.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.84% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.47% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.37% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.02% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.44% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.82% | 96.47% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.64% | 92.80% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.34% | 96.85% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.00% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.28% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.87% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.58% | 85.14% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.48% | 97.29% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 83.43% | 97.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.39% | 97.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.89% | 93.10% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.11% | 92.29% |
| CHEMBL1801 | P00747 | Plasminogen | 81.67% | 92.44% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.19% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.13% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.96% | 94.45% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.36% | 89.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12782915 |
| LOTUS | LTS0186263 |
| wikiData | Q104169524 |