cyclo[DL-Glu-ObAla(3-decyl(8-Me))-DL-Leu-DL-Leu-DL-Leu]
| Internal ID | ffb74559-ebd3-4510-b4cc-fa5cd6de8733 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[16-(8-methyldecyl)-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H66N4O8/c1-9-26(8)15-13-11-10-12-14-16-27-22-32(42)38-29(19-23(2)3)34(45)40-31(21-25(6)7)36(47)41-30(20-24(4)5)35(46)39-28(37(48)49-27)17-18-33(43)44/h23-31H,9-22H2,1-8H3,(H,38,42)(H,39,46)(H,40,45)(H,41,47)(H,43,44) |
| InChI Key | UBOCYUXOELCZII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66N4O8 |
| Molecular Weight | 694.90 g/mol |
| Exact Mass | 694.48806508 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Glu-ObAla(3-decyl(8-Me))-DL-Leu-DL-Leu-DL-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/f0242a60-863c-11ee-bfce-d7885b6efdd7.jpg "2D Structure of cyclo[DL-Glu-ObAla(3-decyl(8-Me))-DL-Leu-DL-Leu-DL-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7584 | 75.84% |
| Caco-2 | - | 0.8525 | 85.25% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7092 | 70.92% |
| OATP2B1 inhibitior | + | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.8704 | 87.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7640 | 76.40% |
| BSEP inhibitior | + | 0.7415 | 74.15% |
| P-glycoprotein inhibitior | + | 0.7225 | 72.25% |
| P-glycoprotein substrate | + | 0.7286 | 72.86% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.6548 | 65.48% |
| CYP2C9 inhibition | - | 0.9378 | 93.78% |
| CYP2C19 inhibition | - | 0.9279 | 92.79% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.9375 | 93.75% |
| CYP2C8 inhibition | - | 0.7672 | 76.72% |
| CYP inhibitory promiscuity | - | 0.9857 | 98.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6510 | 65.10% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9011 | 90.11% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6377 | 63.77% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6889 | 68.89% |
| Acute Oral Toxicity (c) | III | 0.6795 | 67.95% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.6058 | 60.58% |
| Thyroid receptor binding | + | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | + | 0.7185 | 71.85% |
| Aromatase binding | + | 0.6926 | 69.26% |
| PPAR gamma | + | 0.6302 | 63.02% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7528 | 75.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.50% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.41% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.81% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.13% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.44% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.15% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.61% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.67% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.36% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.35% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.12% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.74% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.98% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.87% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.40% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.18% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.14% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.84% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.39% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.27% | 94.66% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.27% | 92.32% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.75% | 85.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.45% | 88.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.41% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.13% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.10% | 97.29% |
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| PubChem | 162815766 |
| LOTUS | LTS0174943 |
| wikiData | Q105269530 |