H-Gly-DL-Leu-DL-Val-DL-Ser-DL-Asn-DL-Leu-Gly-DL-xiIle-OH
| Internal ID | bbc45a79-5ff8-4b8a-af99-450d1df00d72 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)CN |
| SMILES (Isomeric) | CCC(C)C(C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)CN |
| InChI | InChI=1S/C34H61N9O11/c1-9-19(8)28(34(53)54)42-26(47)14-37-29(48)20(10-16(2)3)39-30(49)22(12-24(36)45)40-32(51)23(15-44)41-33(52)27(18(6)7)43-31(50)21(11-17(4)5)38-25(46)13-35/h16-23,27-28,44H,9-15,35H2,1-8H3,(H2,36,45)(H,37,48)(H,38,46)(H,39,49)(H,40,51)(H,41,52)(H,42,47)(H,43,50)(H,53,54) |
| InChI Key | YRTGHKLCSZIWFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H61N9O11 |
| Molecular Weight | 771.90 g/mol |
| Exact Mass | 771.44905380 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -3.28 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7182 | 71.82% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4725 | 47.25% |
| OATP2B1 inhibitior | + | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7886 | 78.86% |
| P-glycoprotein inhibitior | + | 0.7239 | 72.39% |
| P-glycoprotein substrate | + | 0.7413 | 74.13% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.9001 | 90.01% |
| CYP2C9 inhibition | - | 0.9106 | 91.06% |
| CYP2C19 inhibition | - | 0.8624 | 86.24% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.6804 | 68.04% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4497 | 44.97% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7300 | 73.00% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.7846 | 78.46% |
| Androgen receptor binding | + | 0.5802 | 58.02% |
| Thyroid receptor binding | + | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | + | 0.5466 | 54.66% |
| Aromatase binding | + | 0.6882 | 68.82% |
| PPAR gamma | + | 0.6613 | 66.13% |
| Honey bee toxicity | - | 0.8897 | 88.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6653 | 66.53% |
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 | 99.54% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.68% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.52% | 97.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.29% | 97.21% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 96.22% | 98.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.16% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.72% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.46% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 95.25% | 96.85% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.24% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.20% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.01% | 98.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.22% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.85% | 99.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.83% | 88.42% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.26% | 89.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.22% | 89.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.11% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.95% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.94% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.64% | 96.47% |
| CHEMBL3308 | P55212 | Caspase-6 | 90.33% | 97.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.90% | 96.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.12% | 87.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.82% | 98.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.16% | 94.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.66% | 96.28% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.58% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.27% | 94.66% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 86.24% | 97.88% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.20% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.82% | 95.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.46% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.24% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.13% | 98.10% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.77% | 92.80% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.08% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.66% | 95.50% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.92% | 95.68% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.83% | 80.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.69% | 97.29% |
| CHEMBL4079 | P25098 | G-protein coupled receptor kinase 2 | 81.25% | 97.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.79% | 94.80% |
| CHEMBL2334 | P42574 | Caspase-3 | 80.03% | 98.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163079207 |
| LOTUS | LTS0173953 |
| wikiData | Q105353068 |