Me-D-Trp(b,b-diMe)-aIle-Unk-Arg-OH
| Internal ID | 0acaf385-262c-441a-b18b-f05901fc7644 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[(E,4S)-4-[[(2S,3R)-2-[[(2R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N(C)C(C=C(C)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)NC(=O)C(C(C)(C)C1=CNC2=CC=CC=C21)NC |
| SMILES (Isomeric) | CC[C@@H](C)[C@@H](C(=O)N(C)[C@H](/C=C(\C)/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)NC(=O)[C@@H](C(C)(C)C1=CNC2=CC=CC=C21)NC |
| InChI | InChI=1S/C35H56N8O5/c1-10-21(4)28(42-31(45)29(38-8)35(6,7)24-19-40-25-15-12-11-14-23(24)25)32(46)43(9)27(20(2)3)18-22(5)30(44)41-26(33(47)48)16-13-17-39-34(36)37/h11-12,14-15,18-21,26-29,38,40H,10,13,16-17H2,1-9H3,(H,41,44)(H,42,45)(H,47,48)(H4,36,37,39)/b22-18+/t21-,26+,27-,28+,29+/m1/s1 |
| InChI Key | TZNSGSSZKDTDFK-TZFXJWQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56N8O5 |
| Molecular Weight | 668.90 g/mol |
| Exact Mass | 668.43736692 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9115 | 91.15% |
| Caco-2 | - | 0.8507 | 85.07% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4684 | 46.84% |
| OATP2B1 inhibitior | + | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8176 | 81.76% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.6827 | 68.27% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | + | 0.7692 | 76.92% |
| P-glycoprotein substrate | + | 0.8610 | 86.10% |
| CYP3A4 substrate | + | 0.7215 | 72.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.5369 | 53.69% |
| CYP2C9 inhibition | - | 0.7123 | 71.23% |
| CYP2C19 inhibition | - | 0.6296 | 62.96% |
| CYP2D6 inhibition | - | 0.8676 | 86.76% |
| CYP1A2 inhibition | - | 0.6764 | 67.64% |
| CYP2C8 inhibition | + | 0.6711 | 67.11% |
| CYP inhibitory promiscuity | - | 0.8917 | 89.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8233 | 82.33% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6873 | 68.73% |
| Acute Oral Toxicity (c) | III | 0.5454 | 54.54% |
| Estrogen receptor binding | + | 0.7865 | 78.65% |
| Androgen receptor binding | + | 0.6546 | 65.46% |
| Thyroid receptor binding | + | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.7243 | 72.43% |
| Aromatase binding | + | 0.6807 | 68.07% |
| PPAR gamma | + | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.7343 | 73.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9126 | 91.26% |
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 | 99.71% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.39% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.89% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.84% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.74% | 97.23% |
| CHEMBL204 | P00734 | Thrombin | 91.15% | 96.01% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.25% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.16% | 87.45% |
| CHEMBL5028 | O14672 | ADAM10 | 90.06% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.89% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.91% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.79% | 98.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.34% | 96.37% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.85% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.21% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.21% | 97.06% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.06% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.42% | 96.47% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.92% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.91% | 98.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.57% | 98.59% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.89% | 97.53% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.83% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.00% | 92.88% |
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 | 163106123 |
| LOTUS | LTS0247769 |
| wikiData | Q105268270 |