N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]pentanoyl}pyrrolidin-2-yl)methylidene]valine
| Internal ID | 5904a7dd-1e18-4bd0-8c68-062498628cbb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H29N3O6/c1-4-6-11(9-13(21)19-26)16(23)20-8-5-7-12(20)15(22)18-14(10(2)3)17(24)25/h10-12,14,26H,4-9H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)/t11-,12+,14+/m1/s1 |
| InChI Key | QBLFFOHVDMBOPS-DYEKYZERSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H29N3O6 |
| Molecular Weight | 371.40 g/mol |
| Exact Mass | 371.20563565 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| DTXSID20908135 |
| DA-66936 |
| HY-113861 |
| ((R)-2-(2-(hydroxyamino)-2-oxoethyl)pentanoyl)-L-prolyl-L-valine |
| N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]pentanoyl}pyrrolidin-2-yl)methylidene]valine |
![2D Structure of N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]pentanoyl}pyrrolidin-2-yl)methylidene]valine](https://plantaedb.com/storage/docs/compounds/2023/11/propioxatin-a.jpg "2D Structure of N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]pentanoyl}pyrrolidin-2-yl)methylidene]valine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4729 | 47.29% |
| Caco-2 | - | 0.7754 | 77.54% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6339 | 63.39% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7578 | 75.78% |
| P-glycoprotein inhibitior | - | 0.8587 | 85.87% |
| P-glycoprotein substrate | + | 0.5334 | 53.34% |
| CYP3A4 substrate | + | 0.5882 | 58.82% |
| CYP2C9 substrate | + | 0.5649 | 56.49% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8780 | 87.80% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8461 | 84.61% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | - | 0.9298 | 92.98% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5680 | 56.80% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9829 | 98.29% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8519 | 85.19% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7157 | 71.57% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6052 | 60.52% |
| Estrogen receptor binding | - | 0.6024 | 60.24% |
| Androgen receptor binding | - | 0.5333 | 53.33% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.5594 | 55.94% |
| Aromatase binding | - | 0.7598 | 75.98% |
| PPAR gamma | - | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.9352 | 93.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8728 | 87.28% |
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 |
|---|---|---|---|---|
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 99.79% | 97.29% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 99.79% | 94.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.59% | 94.66% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.54% | 96.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 99.50% | 92.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.55% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.50% | 90.17% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 97.89% | 97.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.86% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 94.68% | 92.22% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 93.78% | 98.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.54% | 98.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.10% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.71% | 93.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.51% | 98.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.22% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.19% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.17% | 96.47% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.40% | 97.50% |
| CHEMBL4801 | P29466 | Caspase-1 | 88.37% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.76% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.71% | 95.36% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.12% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.05% | 93.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.00% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.94% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.90% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.82% | 90.71% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 84.76% | 97.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.72% | 97.64% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.22% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.66% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.99% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.94% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.79% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.73% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.57% | 97.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.38% | 96.61% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.26% | 92.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.03% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 95.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.11% | 96.03% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 80.02% | 96.67% |
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compound!
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| PubChem | 128218 |
| LOTUS | LTS0051759 |
| wikiData | Q82877533 |