cyclo[DL-Leu-DL-Phe-DL-Leu-DL-Phe-ObAla(3-Pr)]
| Internal ID | 86cea1b0-decf-4a38-85fb-46397ad85107 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50N4O6/c1-6-13-27-22-32(41)37-28(18-23(2)3)33(42)39-30(20-25-14-9-7-10-15-25)35(44)38-29(19-24(4)5)34(43)40-31(36(45)46-27)21-26-16-11-8-12-17-26/h7-12,14-17,23-24,27-31H,6,13,18-22H2,1-5H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43) |
| InChI Key | NATXEXVBDCHDQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50N4O6 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.37303533 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Phe-DL-Leu-DL-Phe-ObAla(3-Pr)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-phe-dl-leu-dl-phe-obala3-pr.jpg "2D Structure of cyclo[DL-Leu-DL-Phe-DL-Leu-DL-Phe-ObAla(3-Pr)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8693 | 86.93% |
| Caco-2 | - | 0.8353 | 83.53% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7142 | 71.42% |
| OATP2B1 inhibitior | - | 0.7059 | 70.59% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9014 | 90.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | + | 0.9916 | 99.16% |
| P-glycoprotein inhibitior | + | 0.8368 | 83.68% |
| P-glycoprotein substrate | + | 0.7214 | 72.14% |
| CYP3A4 substrate | + | 0.5290 | 52.90% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.7087 | 70.87% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.8143 | 81.43% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | - | 0.7971 | 79.71% |
| CYP inhibitory promiscuity | - | 0.8452 | 84.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.8046 | 80.46% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7248 | 72.48% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.9004 | 90.04% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5150 | 51.50% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | + | 0.7041 | 70.41% |
| Androgen receptor binding | + | 0.6971 | 69.71% |
| Thyroid receptor binding | + | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | - | 0.4838 | 48.38% |
| PPAR gamma | + | 0.7958 | 79.58% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 99.62% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.22% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.75% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.40% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.37% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.74% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.57% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.88% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.31% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.01% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 152772148 |
| LOTUS | LTS0028228 |
| wikiData | Q104172234 |