N-[1-[[1-[[1-[[5-[formyl(hydroxy)amino]-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
| Internal ID | d956d7a3-9372-43b1-a3c6-6a4af51d842a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[1-[[1-[[1-[[5-[formyl(hydroxy)amino]-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42N8O14/c39-11-19(25(45)31-17(6-3-9-37(50)15-42)24(44)32-18-7-4-10-38(51)30(18)49)33-26(46)20(12-40)34-27(47)21(13-41)35-28(48)22-14-52-29(36-22)16-5-1-2-8-23(16)43/h1-2,5,8,15,17-22,39-41,43,50-51H,3-4,6-7,9-14H2,(H,31,45)(H,32,44)(H,33,46)(H,34,47)(H,35,48) |
| InChI Key | YMYRNIMWOZETPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N8O14 |
| Molecular Weight | 738.70 g/mol |
| Exact Mass | 738.28204804 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | -4.60 |
| Atomic LogP (AlogP) | -5.42 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[[5-[formyl(hydroxy)amino]-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/fe1c7830-7f50-11ee-8660-f94a8ffc3bee.jpg "2D Structure of N-[1-[[1-[[1-[[5-[formyl(hydroxy)amino]-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6080 | 60.80% |
| Caco-2 | - | 0.8793 | 87.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5566 | 55.66% |
| OATP2B1 inhibitior | - | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.7830 | 78.30% |
| P-glycoprotein inhibitior | + | 0.7376 | 73.76% |
| P-glycoprotein substrate | + | 0.7934 | 79.34% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8319 | 83.19% |
| CYP3A4 inhibition | - | 0.5905 | 59.05% |
| CYP2C9 inhibition | - | 0.7741 | 77.41% |
| CYP2C19 inhibition | - | 0.7586 | 75.86% |
| CYP2D6 inhibition | - | 0.8375 | 83.75% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | + | 0.5706 | 57.06% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5166 | 51.66% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7260 | 72.60% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.6736 | 67.36% |
| Thyroid receptor binding | + | 0.5329 | 53.29% |
| Glucocorticoid receptor binding | - | 0.4929 | 49.29% |
| Aromatase binding | + | 0.5718 | 57.18% |
| PPAR gamma | + | 0.7001 | 70.01% |
| Honey bee toxicity | - | 0.8165 | 81.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6155 | 61.55% |
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 | 99.58% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.34% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.97% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.31% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.04% | 92.12% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.50% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.74% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.86% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.10% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.68% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 89.30% | 97.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.20% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.04% | 99.23% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.56% | 96.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.26% | 93.40% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.24% | 95.38% |
| CHEMBL204 | P00734 | Thrombin | 85.90% | 96.01% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.47% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.14% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.98% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.59% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.56% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.33% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.29% | 94.66% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.37% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.37% | 97.09% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.34% | 96.85% |
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| PubChem | 163061759 |
| LOTUS | LTS0024617 |
| wikiData | Q104201861 |