cyclo[DL-Ala-DL-Pro-DL-xiIle-DL-Val-DL-xiThr(Me)(Me)-ObAla(3-pentacosyl)-DL-xiThr-DL-Val]
| Internal ID | c8d7ecc2-0302-43b1-9d4c-cf58daa13876 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 22-butan-2-yl-9-(1-hydroxyethyl)-16-(1-methoxyethyl)-3-methyl-13-pentacosyl-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H111N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-47-40-49(70)63-53(45(9)69)59(75)65-50(41(3)4)56(72)62-44(8)60(76)68-39-36-38-48(68)55(71)66-52(43(7)13-2)58(74)64-51(42(5)6)57(73)67-54(46(10)78-11)61(77)79-47/h41-48,50-54,69H,12-40H2,1-11H3,(H,62,72)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,73) |
| InChI Key | SCDFAXTXIBQUMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H111N7O11 |
| Molecular Weight | 1118.60 g/mol |
| Exact Mass | 1117.83415738 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 14.70 |
| Atomic LogP (AlogP) | 8.38 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Pro-DL-xiIle-DL-Val-DL-xiThr(Me)(Me)-ObAla(3-pentacosyl)-DL-xiThr-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/dd8b5e30-8540-11ee-b580-dd009c9b0ac3.jpg "2D Structure of cyclo[DL-Ala-DL-Pro-DL-xiIle-DL-Val-DL-xiThr(Me)(Me)-ObAla(3-pentacosyl)-DL-xiThr-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6520 | 65.20% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5298 | 52.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.8793 | 87.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8327 | 83.27% |
| CYP3A4 substrate | + | 0.6797 | 67.97% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8297 | 82.97% |
| CYP3A4 inhibition | - | 0.8631 | 86.31% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.9254 | 92.54% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.9233 | 92.33% |
| CYP2C8 inhibition | + | 0.5347 | 53.47% |
| CYP inhibitory promiscuity | - | 0.9825 | 98.25% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6274 | 62.74% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7967 | 79.67% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.7915 | 79.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3614 | 36.14% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8869 | 88.69% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5920 | 59.20% |
| Acute Oral Toxicity (c) | III | 0.6499 | 64.99% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | + | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | + | 0.6643 | 66.43% |
| Aromatase binding | + | 0.6779 | 67.79% |
| PPAR gamma | + | 0.7536 | 75.36% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5690 | 56.90% |
| Fish aquatic toxicity | + | 0.6918 | 69.18% |
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 | 99.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.89% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.50% | 92.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.61% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.45% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.74% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.73% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.60% | 90.24% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.37% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.87% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.56% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.30% | 95.50% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 90.58% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.02% | 99.18% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.99% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.40% | 95.92% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.89% | 97.64% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.52% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.40% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.20% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.68% | 91.81% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.64% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.98% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.96% | 93.56% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 83.58% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.28% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.27% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.51% | 95.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.48% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.12% | 93.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.82% | 92.12% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.68% | 88.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.65% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.20% | 97.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76526200 |
| LOTUS | LTS0190448 |
| wikiData | Q104197159 |