(2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
| Internal ID | dd071229-fe1c-447c-8a86-8d5602b2f08a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32N2O5/c1-9(2)8-12(17(23)24)19(7)16(22)13(10(3)4)18-15(21)14(20)11(5)6/h9-14,20H,8H2,1-7H3,(H,18,21)(H,23,24)/t12-,13-,14-/m0/s1 |
| InChI Key | UKOYQMONAWKXIF-IHRRRGAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H32N2O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.23112213 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-val-nmeleu-oh.jpg "2D Structure of (2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5790 | 57.90% |
| Caco-2 | - | 0.6804 | 68.04% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5857 | 58.57% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein inhibitior | - | 0.8528 | 85.28% |
| P-glycoprotein substrate | + | 0.5353 | 53.53% |
| CYP3A4 substrate | - | 0.5134 | 51.34% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8238 | 82.38% |
| CYP2C9 inhibition | - | 0.9240 | 92.40% |
| CYP2C19 inhibition | - | 0.8434 | 84.34% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.9292 | 92.92% |
| CYP2C8 inhibition | - | 0.9692 | 96.92% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7433 | 74.33% |
| Carcinogenicity (trinary) | Non-required | 0.7168 | 71.68% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | - | 0.8214 | 82.14% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7977 | 79.77% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6675 | 66.75% |
| skin sensitisation | - | 0.9131 | 91.31% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5712 | 57.12% |
| Nephrotoxicity | - | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | - | 0.5433 | 54.33% |
| Androgen receptor binding | - | 0.5956 | 59.56% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | - | 0.6808 | 68.08% |
| Aromatase binding | - | 0.7022 | 70.22% |
| PPAR gamma | - | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.9199 | 91.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.9290 | 92.90% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.36% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.22% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.36% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.14% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL268 | P43235 | Cathepsin K | 91.75% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.08% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 89.41% | 97.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.17% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.71% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.49% | 94.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.32% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.80% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.41% | 97.06% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.05% | 97.86% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.94% | 97.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.98% | 98.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
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 | 12442974 |
| LOTUS | LTS0005325 |
| wikiData | Q105000165 |