H-Gly-DL-Leu-DL-Leu-DL-Ser-DL-Val-DL-Leu-Gly-DL-Ser-DL-Val-DL-Ala-DL-Lys-DL-His-OH
| Internal ID | 80184b81-98b4-4e48-9b1d-574d403a85c4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[6-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H93N15O15/c1-26(2)16-34(64-52(81)43(30(9)10)68-50(79)39(24-70)66-48(77)36(18-28(5)6)63-47(76)35(17-27(3)4)60-40(71)20-55)45(74)57-22-41(72)61-38(23-69)49(78)67-42(29(7)8)51(80)59-31(11)44(73)62-33(14-12-13-15-54)46(75)65-37(53(82)83)19-32-21-56-25-58-32/h21,25-31,33-39,42-43,69-70H,12-20,22-24,54-55H2,1-11H3,(H,56,58)(H,57,74)(H,59,80)(H,60,71)(H,61,72)(H,62,73)(H,63,76)(H,64,81)(H,65,75)(H,66,77)(H,67,78)(H,68,79)(H,82,83) |
| InChI Key | GWXFAVDMWVWACV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H93N15O15 |
| Molecular Weight | 1180.40 g/mol |
| Exact Mass | 1179.69755732 g/mol |
| Topological Polar Surface Area (TPSA) | 479.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -4.46 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8338 | 83.38% |
| Caco-2 | - | 0.8643 | 86.43% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4814 | 48.14% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.7733 | 77.33% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9428 | 94.28% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9285 | 92.85% |
| P-glycoprotein inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein substrate | + | 0.8391 | 83.91% |
| CYP3A4 substrate | + | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.9240 | 92.40% |
| CYP2C19 inhibition | - | 0.8907 | 89.07% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.9163 | 91.63% |
| CYP2C8 inhibition | + | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6723 | 67.23% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9040 | 90.40% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8141 | 81.41% |
| Acute Oral Toxicity (c) | III | 0.6469 | 64.69% |
| Estrogen receptor binding | + | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.6596 | 65.96% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.6271 | 62.71% |
| Aromatase binding | + | 0.7217 | 72.17% |
| PPAR gamma | + | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.8352 | 83.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.7074 | 70.74% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.57% | 89.63% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.52% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.56% | 93.56% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 96.75% | 92.80% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.50% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.11% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.85% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.84% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.80% | 96.61% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.62% | 91.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.38% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.12% | 100.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 95.07% | 94.55% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.50% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.21% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.82% | 96.28% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.61% | 98.05% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.28% | 88.42% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.02% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.29% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.44% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.41% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL4079 | P25098 | G-protein coupled receptor kinase 2 | 91.30% | 97.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.98% | 90.71% |
| CHEMBL3308 | P55212 | Caspase-6 | 89.14% | 97.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.87% | 82.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.53% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 85.67% | 98.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.47% | 97.21% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 83.39% | 95.20% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.24% | 93.33% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.21% | 97.06% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 82.31% | 88.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.90% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.89% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.15% | 89.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.89% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.18% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.08% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162961357 |
| LOTUS | LTS0145920 |
| wikiData | Q105022863 |