cyclo[DL-OxiIle-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val]
| Internal ID | a85ab68e-69b9-44e6-b5aa-3395b43c4435 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6,12,18-tri(butan-2-yl)-4,10,16-trimethyl-3,9,15-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/C36H63N3O9/c1-16-22(10)28-31(40)37(13)26(20(6)7)35(44)47-30(24(12)18-3)33(42)39(15)27(21(8)9)36(45)48-29(23(11)17-2)32(41)38(14)25(19(4)5)34(43)46-28/h19-30H,16-18H2,1-15H3 |
| InChI Key | KMROBKXFMBWHHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H63N3O9 |
| Molecular Weight | 681.90 g/mol |
| Exact Mass | 681.45643060 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-OxiIle-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-oxiile-dl-nmeval-dl-oxiile-dl-nmeval-dl-oxiile-dl-nmeval.jpg "2D Structure of cyclo[DL-OxiIle-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6356 | 63.56% |
| Caco-2 | - | 0.7230 | 72.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4851 | 48.51% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8216 | 82.16% |
| P-glycoprotein inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein substrate | - | 0.8269 | 82.69% |
| CYP3A4 substrate | - | 0.6095 | 60.95% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | - | 0.8459 | 84.59% |
| CYP2C19 inhibition | - | 0.8512 | 85.12% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.9056 | 90.56% |
| CYP2C8 inhibition | - | 0.9926 | 99.26% |
| CYP inhibitory promiscuity | - | 0.9843 | 98.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7707 | 77.07% |
| Carcinogenicity (trinary) | Non-required | 0.6162 | 61.62% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | - | 0.8624 | 86.24% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4370 | 43.70% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5712 | 57.12% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | + | 0.5647 | 56.47% |
| Thyroid receptor binding | + | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.6187 | 61.87% |
| Aromatase binding | + | 0.5898 | 58.98% |
| PPAR gamma | + | 0.5907 | 59.07% |
| Honey bee toxicity | - | 0.8976 | 89.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6433 | 64.33% |
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 | 97.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.50% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.49% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.26% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85356332 |
| LOTUS | LTS0170132 |
| wikiData | Q105143164 |