N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]-4-methylpentanoyl}pyrrolidin-2-yl)methylidene]valine
| Internal ID | 9aaa99e1-db1f-431f-9998-5927714fdc2e |
| 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]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31N3O6/c1-10(2)8-12(9-14(22)20-27)17(24)21-7-5-6-13(21)16(23)19-15(11(3)4)18(25)26/h10-13,15,27H,5-9H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/t12-,13+,15+/m1/s1 |
| InChI Key | PYYCBPABFFOXLZ-IPYPFGDCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H31N3O6 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.22128572 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 102962-95-8 |
| (2S)-2-[[(2S)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid |
| DTXSID80908136 |
| ((R)-2-(2-(hydroxyamino)-2-oxoethyl)-4-methylpentanoyl)-L-prolyl-L-valine |
| L-Valine, N-(1-(2-(2-(hydroxyamino)-2-oxoethyl)-4-methyl-1-oxopentyl)-L-prolyl)-, (R)- |
| N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]-4-methylpentanoyl}pyrrolidin-2-yl)methylidene]valine |
![2D Structure of N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]-4-methylpentanoyl}pyrrolidin-2-yl)methylidene]valine](https://plantaedb.com/storage/docs/compounds/2023/11/propioxatin-b.jpg "2D Structure of N-[Hydroxy(1-{2-[2-hydroxy-2-(hydroxyimino)ethyl]-4-methylpentanoyl}pyrrolidin-2-yl)methylidene]valine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6452 | 64.52% |
| Caco-2 | - | 0.7593 | 75.93% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6720 | 67.20% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7494 | 74.94% |
| P-glycoprotein inhibitior | - | 0.7811 | 78.11% |
| P-glycoprotein substrate | + | 0.5382 | 53.82% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | + | 0.5649 | 56.49% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8813 | 88.13% |
| CYP2C9 inhibition | - | 0.8707 | 87.07% |
| CYP2C19 inhibition | - | 0.8404 | 84.04% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.9081 | 90.81% |
| CYP2C8 inhibition | - | 0.9131 | 91.31% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8564 | 85.64% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8719 | 87.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5992 | 59.92% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | + | 0.5355 | 53.55% |
| Androgen receptor binding | + | 0.5804 | 58.04% |
| Thyroid receptor binding | + | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | + | 0.5448 | 54.48% |
| Aromatase binding | - | 0.6408 | 64.08% |
| PPAR gamma | - | 0.5693 | 56.93% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8277 | 82.77% |
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 |
|---|---|---|---|---|
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 99.95% | 94.50% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 99.89% | 97.29% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.62% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.57% | 94.66% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 99.52% | 92.12% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 99.13% | 97.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.47% | 98.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.41% | 98.33% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 94.13% | 92.22% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.69% | 89.63% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.39% | 97.50% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 93.04% | 97.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.88% | 98.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.69% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.24% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.34% | 93.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.76% | 96.85% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.32% | 91.19% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 89.99% | 98.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.54% | 97.25% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.19% | 97.86% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.14% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.92% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.38% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.07% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.82% | 95.36% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.80% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.55% | 94.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 83.95% | 95.68% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.95% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.91% | 92.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.25% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.90% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.07% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.87% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.80% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.70% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.46% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 128219 |
| LOTUS | LTS0030993 |
| wikiData | Q82877534 |