cyclo[OVal-Phe-Pro-Phe-D-Pro]
| Internal ID | 17ff3eff-e68d-44e5-9c0c-bcef1144498d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,12S,15S,18R)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone |
| SMILES (Canonical) | CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)O1)CC4=CC=CC=C4)CC5=CC=CC=C5 |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@@H]3C(=O)O1)CC4=CC=CC=C4)CC5=CC=CC=C5 |
| InChI | InChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)/t24-,25-,26-,27+,28-/m0/s1 |
| InChI Key | IZCWSRIIMBIBGB-JKFQQTEHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40N4O6 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.29478501 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of cyclo[OVal-Phe-Pro-Phe-D-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclooval-phe-pro-phe-d-pro.jpg "2D Structure of cyclo[OVal-Phe-Pro-Phe-D-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7276 | 72.76% |
| Caco-2 | - | 0.7791 | 77.91% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4870 | 48.70% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9796 | 97.96% |
| P-glycoprotein inhibitior | + | 0.8765 | 87.65% |
| P-glycoprotein substrate | + | 0.6893 | 68.93% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.6443 | 64.43% |
| CYP2C9 inhibition | - | 0.7552 | 75.52% |
| CYP2C19 inhibition | + | 0.5648 | 56.48% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.9413 | 94.13% |
| CYP2C8 inhibition | - | 0.8684 | 86.84% |
| CYP inhibitory promiscuity | - | 0.6655 | 66.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6383 | 63.83% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.7925 | 79.25% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6831 | 68.31% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6518 | 65.18% |
| skin sensitisation | - | 0.9114 | 91.14% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | III | 0.6991 | 69.91% |
| Estrogen receptor binding | + | 0.6547 | 65.47% |
| Androgen receptor binding | + | 0.7234 | 72.34% |
| Thyroid receptor binding | + | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.6477 | 64.77% |
| Aromatase binding | - | 0.6162 | 61.62% |
| PPAR gamma | + | 0.7394 | 73.94% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9336 | 93.36% |
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 | 99.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.18% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.43% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.67% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.80% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.23% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.87% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.70% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.41% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.69% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.30% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.84% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 82.73% | 96.01% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.72% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162977287 |
| LOTUS | LTS0026848 |
| wikiData | Q105123123 |