cyclo[DL-Glu-DL-Leu-DL-Met-DL-Leu-DL-Pro-DL-Leu-DL-Leu-ObAla(3-decyl)]
| Internal ID | feec0ad5-3ca7-44ad-9897-4d8872c4e418 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[16-decyl-3,9,19,22-tetrakis(2-methylpropyl)-6-(2-methylsulfanylethyl)-2,5,8,11,14,18,21,24-octaoxo-17-oxa-1,4,7,10,13,20,23-heptazabicyclo[23.3.0]octacosan-12-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H91N7O11S/c1-11-12-13-14-15-16-17-18-20-36-31-44(60)53-37(22-23-45(61)62)46(63)55-39(27-32(2)3)48(65)54-38(24-26-71-10)47(64)57-41(29-34(6)7)51(68)59-25-19-21-43(59)50(67)56-40(28-33(4)5)49(66)58-42(30-35(8)9)52(69)70-36/h32-43H,11-31H2,1-10H3,(H,53,60)(H,54,65)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,61,62) |
| InChI Key | FFMMZOOZDVHMHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H91N7O11S |
| Molecular Weight | 1022.40 g/mol |
| Exact Mass | 1021.64972792 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Glu-DL-Leu-DL-Met-DL-Leu-DL-Pro-DL-Leu-DL-Leu-ObAla(3-decyl)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-glu-dl-leu-dl-met-dl-leu-dl-pro-dl-leu-dl-leu-obala3-decyl.jpg "2D Structure of cyclo[DL-Glu-DL-Leu-DL-Met-DL-Leu-DL-Pro-DL-Leu-DL-Leu-ObAla(3-decyl)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6104 | 61.04% |
| Caco-2 | - | 0.8577 | 85.77% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6244 | 62.44% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8314 | 83.14% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8988 | 89.88% |
| P-glycoprotein inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein substrate | + | 0.8145 | 81.45% |
| CYP3A4 substrate | + | 0.6557 | 65.57% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.9310 | 93.10% |
| CYP2C9 inhibition | - | 0.9319 | 93.19% |
| CYP2C19 inhibition | - | 0.9291 | 92.91% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.9333 | 93.33% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.9965 | 99.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9128 | 91.28% |
| Ames mutagenesis | - | 0.8737 | 87.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5809 | 58.09% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6077 | 60.77% |
| skin sensitisation | - | 0.8824 | 88.24% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4523 | 45.23% |
| Acute Oral Toxicity (c) | III | 0.6680 | 66.80% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.6149 | 61.49% |
| Thyroid receptor binding | - | 0.4882 | 48.82% |
| Glucocorticoid receptor binding | + | 0.5802 | 58.02% |
| Aromatase binding | + | 0.6727 | 67.27% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6415 | 64.15% |
| Fish aquatic toxicity | + | 0.6603 | 66.03% |
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 | 99.82% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.14% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.67% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.69% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.36% | 82.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.98% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.79% | 97.64% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 92.45% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.42% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.17% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.84% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.77% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.36% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.29% | 90.24% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.82% | 92.12% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.60% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.56% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.41% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.04% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.38% | 92.97% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.75% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.71% | 96.31% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.65% | 90.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.86% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.83% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.70% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.22% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.43% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.77% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.69% | 88.56% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.33% | 98.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.16% | 96.90% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.14% | 94.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.82% | 96.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.64% | 95.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.48% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 153274436 |
| LOTUS | LTS0272842 |
| wikiData | Q103818964 |