2-[[2-[2-[(2-Hydroxy-3-methylbutanoyl)-methylamino]-3-methylpentanoyl]oxy-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
| Internal ID | 72b74d23-4c6b-4446-95cc-58abec4f2fef |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | 2-[[2-[2-[(2-hydroxy-3-methylbutanoyl)-methylamino]-3-methylpentanoyl]oxy-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H42N2O7/c1-11-15(8)17(25(10)20(27)18(26)13(4)5)23(31)32-19(14(6)7)21(28)24(9)16(12(2)3)22(29)30/h12-19,26H,11H2,1-10H3,(H,29,30) |
| InChI Key | VDOZOEVUMVAFKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H42N2O7 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.29920168 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[2-[(2-Hydroxy-3-methylbutanoyl)-methylamino]-3-methylpentanoyl]oxy-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-nmexiile-dl-oval-dl-nmeval-oh.jpg "2D Structure of 2-[[2-[2-[(2-Hydroxy-3-methylbutanoyl)-methylamino]-3-methylpentanoyl]oxy-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6152 | 61.52% |
| Caco-2 | - | 0.6670 | 66.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7632 | 76.32% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein inhibitior | - | 0.5480 | 54.80% |
| P-glycoprotein substrate | - | 0.7723 | 77.23% |
| CYP3A4 substrate | + | 0.5154 | 51.54% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.6922 | 69.22% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.8639 | 86.39% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.9274 | 92.74% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7323 | 73.23% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9489 | 94.89% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.8494 | 84.94% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8047 | 80.47% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5548 | 55.48% |
| skin sensitisation | - | 0.8953 | 89.53% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5288 | 52.88% |
| Nephrotoxicity | - | 0.5826 | 58.26% |
| Acute Oral Toxicity (c) | III | 0.6446 | 64.46% |
| Estrogen receptor binding | + | 0.6392 | 63.92% |
| Androgen receptor binding | - | 0.5168 | 51.68% |
| Thyroid receptor binding | + | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | - | 0.6342 | 63.42% |
| Aromatase binding | - | 0.5115 | 51.15% |
| PPAR gamma | - | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.7798 | 77.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5561 | 55.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.08% | 89.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.20% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.84% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.30% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.77% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.68% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.00% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.86% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.22% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78144548 |
| LOTUS | LTS0141921 |
| wikiData | Q104199262 |