[1-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxooctadecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
| Internal ID | 2e209fbf-981f-4a07-b7b0-08f972b2269d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxooctadecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37(31(2)38(50)43-34-20-17-19-28-47(55)41(34)52)57-42(53)35(21-16-18-27-46(54)30-48)44-39(51)36-29-56-40(45-36)32-23-25-33(49)26-24-32/h23-26,30-31,34-37,49,54-55H,3-22,27-29H2,1-2H3,(H,43,50)(H,44,51) |
| InChI Key | GUHXRIXCLRPVPK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H67N5O10 |
| Molecular Weight | 802.00 g/mol |
| Exact Mass | 801.48879335 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of [1-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxooctadecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/99de0f50-8616-11ee-8e0c-31800a1c9635.jpg "2D Structure of [1-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxooctadecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8007 | 80.07% |
| Caco-2 | - | 0.8625 | 86.25% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4365 | 43.65% |
| OATP2B1 inhibitior | - | 0.5761 | 57.61% |
| OATP1B1 inhibitior | + | 0.8276 | 82.76% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7811 | 78.11% |
| BSEP inhibitior | + | 0.9390 | 93.90% |
| P-glycoprotein inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein substrate | + | 0.8221 | 82.21% |
| CYP3A4 substrate | + | 0.7371 | 73.71% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.6571 | 65.71% |
| CYP2C9 inhibition | - | 0.7380 | 73.80% |
| CYP2C19 inhibition | - | 0.7157 | 71.57% |
| CYP2D6 inhibition | - | 0.8479 | 84.79% |
| CYP1A2 inhibition | - | 0.8288 | 82.88% |
| CYP2C8 inhibition | + | 0.7172 | 71.72% |
| CYP inhibitory promiscuity | - | 0.6903 | 69.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6917 | 69.17% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8330 | 83.30% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6809 | 68.09% |
| Acute Oral Toxicity (c) | III | 0.6103 | 61.03% |
| Estrogen receptor binding | + | 0.8274 | 82.74% |
| Androgen receptor binding | + | 0.7823 | 78.23% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6120 | 61.20% |
| Aromatase binding | + | 0.5716 | 57.16% |
| PPAR gamma | + | 0.7123 | 71.23% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7026 | 70.26% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 | 99.86% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.69% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.56% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.33% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.88% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.06% | 91.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.60% | 98.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.37% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.71% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.19% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.23% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.28% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.05% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.39% | 97.64% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.86% | 96.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.81% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.12% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 83.95% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.76% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.50% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.61% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.47% | 95.89% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.65% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.64% | 94.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.58% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.56% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163047322 |
| LOTUS | LTS0263724 |
| wikiData | Q104167495 |