[(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
| Internal ID | ce9d84c1-504a-43b3-91ed-f946172f437f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | [(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate |
| SMILES (Canonical) | CCCCC(C)CC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(=O)C(C(C)OC(=O)C)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2C(C=CC2=O)C |
| SMILES (Isomeric) | CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(=O)[C@H]([C@@H](C)OC(=O)C)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2[C@H](C=CC2=O)C |
| InChI | InChI=1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)37(49)41(11)31(21-23(2)3)35(47)40-36(48)34(28(9)52-29(10)45)42(12)33(24(4)5)39(51)43-20-15-17-30(43)38(50)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47,48)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1 |
| InChI Key | QBUSATFFOUNQGV-APCQCXEZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H65N5O8 |
| Molecular Weight | 732.00 g/mol |
| Exact Mass | 731.48331405 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| DTXSID00161600 |
| Threoninamide, N-(2,4-dimethyl-1-oxooctyl)-N-methylleucyl-N-(1-((2-((2,5-dihydro-2-methyl-5-oxo-1H-pyrrol-1-yl)carbonyl)-1-pyrrolidinyl)carbonyl)-2-methylpropyl)-N-methyl-, acetate (ester) |
![2D Structure of [(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c46109d0-8462-11ee-a95e-c192c75ef55b.jpg "2D Structure of [(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9178 | 91.78% |
| Caco-2 | - | 0.8271 | 82.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5886 | 58.86% |
| OATP2B1 inhibitior | + | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8330 | 83.30% |
| OATP1B3 inhibitior | + | 0.8951 | 89.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7274 | 72.74% |
| P-glycoprotein inhibitior | + | 0.7644 | 76.44% |
| P-glycoprotein substrate | + | 0.8451 | 84.51% |
| CYP3A4 substrate | + | 0.7234 | 72.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.8205 | 82.05% |
| CYP2C9 inhibition | - | 0.8645 | 86.45% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | - | 0.8617 | 86.17% |
| CYP2C8 inhibition | + | 0.5708 | 57.08% |
| CYP inhibitory promiscuity | - | 0.9183 | 91.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6274 | 62.74% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | - | 0.8002 | 80.02% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5371 | 53.71% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | - | 0.8953 | 89.53% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | + | 0.8087 | 80.87% |
| Androgen receptor binding | + | 0.7188 | 71.88% |
| Thyroid receptor binding | + | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | + | 0.7329 | 73.29% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | + | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 | 99.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.75% | 93.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 96.12% | 94.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.75% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.56% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.67% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.02% | 92.12% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.25% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.96% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.39% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.94% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.85% | 94.66% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.83% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.71% | 96.61% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.33% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.80% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.67% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.40% | 94.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.06% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.98% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 85.44% | 96.85% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.18% | 90.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.94% | 97.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.95% | 96.90% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.85% | 96.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.98% | 99.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.89% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.43% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5492612 |
| LOTUS | LTS0099899 |
| wikiData | Q105218024 |