cyclo[DL-Leu-DL-OVal-DL-Leu-DL-OVal-DL-Leu-DL-OVal]
| Internal ID | 3e008d7f-5132-4c29-8ceb-db30275a06f3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3,9,15-tris(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H57N3O9/c1-16(2)13-22-31(40)43-26(20(9)10)29(38)35-24(15-18(5)6)33(42)45-27(21(11)12)30(39)36-23(14-17(3)4)32(41)44-25(19(7)8)28(37)34-22/h16-27H,13-15H2,1-12H3,(H,34,37)(H,35,38)(H,36,39) |
| InChI Key | WBSKRKWHUWMBFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H57N3O9 |
| Molecular Weight | 639.80 g/mol |
| Exact Mass | 639.40948040 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-OVal-DL-Leu-DL-OVal-DL-Leu-DL-OVal]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-oval-dl-leu-dl-oval-dl-leu-dl-oval.jpg "2D Structure of cyclo[DL-Leu-DL-OVal-DL-Leu-DL-OVal-DL-Leu-DL-OVal]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8780 | 87.80% |
| Caco-2 | - | 0.7919 | 79.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5323 | 53.23% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5976 | 59.76% |
| P-glycoprotein inhibitior | + | 0.6639 | 66.39% |
| P-glycoprotein substrate | - | 0.6468 | 64.68% |
| CYP3A4 substrate | - | 0.6149 | 61.49% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9786 | 97.86% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.9151 | 91.51% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.9588 | 95.88% |
| CYP2C8 inhibition | - | 0.9888 | 98.88% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8107 | 81.07% |
| Carcinogenicity (trinary) | Non-required | 0.6566 | 65.66% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4886 | 48.86% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4729 | 47.29% |
| Acute Oral Toxicity (c) | I | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.7186 | 71.86% |
| Androgen receptor binding | + | 0.5897 | 58.97% |
| Thyroid receptor binding | + | 0.5693 | 56.93% |
| Glucocorticoid receptor binding | + | 0.6851 | 68.51% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.6115 | 61.15% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.7487 | 74.87% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.13% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.61% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.31% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.03% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.53% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| PubChem | 162873687 |
| LOTUS | LTS0097174 |
| wikiData | Q105234546 |