H-D-Ala-D-Gly(thioformyl)-Val-D-Leu(4,5-dehydro)-Leu-SH
| Internal ID | dae81c3c-9f12-4cdd-8eeb-1ecfb1cd018f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-sulfanylidenepropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpent-4-enoyl]amino]-4-methylpentanethioic S-acid |
| SMILES (Canonical) | CC(C)CC(C(=O)S)NC(=O)C(CC(=C)C)NC(=O)C(C(C)C)NC(=O)C(C=S)NC(=O)C(C)N |
| SMILES (Isomeric) | C[C@H](C(=O)N[C@H](C=S)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(=C)C)C(=O)N[C@@H](CC(C)C)C(=O)S)N |
| InChI | InChI=1S/C23H39N5O5S2/c1-11(2)8-15(20(30)26-16(23(33)35)9-12(3)4)25-22(32)18(13(5)6)28-21(31)17(10-34)27-19(29)14(7)24/h10,12-18H,1,8-9,24H2,2-7H3,(H,25,32)(H,26,30)(H,27,29)(H,28,31)(H,33,35)/t14-,15-,16+,17-,18+/m1/s1 |
| InChI Key | OCOJQERGBWDTLE-SFFUCWETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H39N5O5S2 |
| Molecular Weight | 529.70 g/mol |
| Exact Mass | 529.23926171 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | - | 0.7993 | 79.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.3396 | 33.96% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8886 | 88.86% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8143 | 81.43% |
| P-glycoprotein inhibitior | + | 0.6221 | 62.21% |
| P-glycoprotein substrate | + | 0.6259 | 62.59% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | + | 0.6101 | 61.01% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.7071 | 70.71% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.7967 | 79.67% |
| CYP2C8 inhibition | - | 0.8409 | 84.09% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9570 | 95.70% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5172 | 51.72% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7802 | 78.02% |
| skin sensitisation | - | 0.8381 | 83.81% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | + | 0.5878 | 58.78% |
| Androgen receptor binding | + | 0.5710 | 57.10% |
| Thyroid receptor binding | + | 0.6219 | 62.19% |
| Glucocorticoid receptor binding | + | 0.7045 | 70.45% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.8072 | 80.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9131 | 91.31% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.74% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.70% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.43% | 93.56% |
| CHEMBL1801 | P00747 | Plasminogen | 92.20% | 92.44% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.48% | 97.06% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.32% | 83.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.01% | 99.35% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.61% | 96.85% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.58% | 98.05% |
| CHEMBL3468 | P55210 | Caspase-7 | 89.51% | 95.68% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.29% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.72% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 88.48% | 97.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.36% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.32% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.01% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.40% | 91.19% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 86.22% | 93.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.07% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.57% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.98% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.75% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.30% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.72% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.81% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.58% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.12% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 198385 |
| LOTUS | LTS0096677 |
| wikiData | Q105189489 |