Me-Trp(b,b,1-TriMe)-aIle-Unk-Arg-OH
| Internal ID | 3b148a06-41bb-4428-8ec4-59219822c9c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[(E,4S)-2,5-dimethyl-4-[methyl-[(2S,3R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]pentanoyl]amino]hex-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=CN(C2=CC=CC=C21)C)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=CN(C2=CC=CC=C21)C)NC |
| InChI | InChI=1S/C36H58N8O5/c1-11-22(4)29(42-32(46)30(39-8)36(6,7)25-20-43(9)27-17-13-12-15-24(25)27)33(47)44(10)28(21(2)3)19-23(5)31(45)41-26(34(48)49)16-14-18-40-35(37)38/h12-13,15,17,19-22,26,28-30,39H,11,14,16,18H2,1-10H3,(H,41,45)(H,42,46)(H,48,49)(H4,37,38,40)/b23-19+/t22-,26+,28-,29+,30-/m1/s1 |
| InChI Key | LMCLNMYLTMLUSE-GFAIKZTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58N8O5 |
| Molecular Weight | 682.90 g/mol |
| Exact Mass | 682.45301698 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8982 | 89.82% |
| Caco-2 | - | 0.8509 | 85.09% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4612 | 46.12% |
| OATP2B1 inhibitior | + | 0.5777 | 57.77% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.6618 | 66.18% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | + | 0.7673 | 76.73% |
| P-glycoprotein substrate | + | 0.9008 | 90.08% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | + | 0.5348 | 53.48% |
| CYP2C9 inhibition | - | 0.7008 | 70.08% |
| CYP2C19 inhibition | - | 0.6186 | 61.86% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | - | 0.6520 | 65.20% |
| CYP2C8 inhibition | + | 0.6581 | 65.81% |
| CYP inhibitory promiscuity | - | 0.8857 | 88.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6101 | 61.01% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8346 | 83.46% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5266 | 52.66% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8306 | 83.06% |
| Acute Oral Toxicity (c) | III | 0.5454 | 54.54% |
| Estrogen receptor binding | + | 0.7818 | 78.18% |
| Androgen receptor binding | + | 0.6722 | 67.22% |
| Thyroid receptor binding | + | 0.6367 | 63.67% |
| Glucocorticoid receptor binding | + | 0.7214 | 72.14% |
| Aromatase binding | + | 0.6876 | 68.76% |
| PPAR gamma | + | 0.7677 | 76.77% |
| Honey bee toxicity | - | 0.7247 | 72.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9231 | 92.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.40% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 98.24% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.17% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.49% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.92% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.89% | 93.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.89% | 96.37% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.81% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.35% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.53% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.88% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.77% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.99% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.25% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.52% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.50% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104899 |
| LOTUS | LTS0114546 |
| wikiData | Q105153865 |