cyclo[Ala-D-Leu-ObAla(3R-hexyl)-Phe]
| Internal ID | 487bec2b-c32d-4698-a1aa-848d650107e9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9S,13R)-9-benzyl-13-hexyl-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)C)CC2=CC=CC=C2 |
| SMILES (Isomeric) | CCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2 |
| InChI | InChI=1S/C27H41N3O5/c1-5-6-7-11-14-21-17-24(31)29-22(16-20-12-9-8-10-13-20)26(33)28-19(4)25(32)30-23(15-18(2)3)27(34)35-21/h8-10,12-13,18-19,21-23H,5-7,11,14-17H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)/t19-,21+,22-,23+/m0/s1 |
| InChI Key | YUJXCNCSPRKCFX-FCJDFRRUSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C27H41N3O5 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.30462142 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-D-Leu-ObAla(3R-hexyl)-Phe]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-d-leu-obala3r-hexyl-phe.jpg "2D Structure of cyclo[Ala-D-Leu-ObAla(3R-hexyl)-Phe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | - | 0.8043 | 80.43% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6558 | 65.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.8812 | 88.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | + | 0.8686 | 86.86% |
| P-glycoprotein inhibitior | + | 0.7914 | 79.14% |
| P-glycoprotein substrate | + | 0.8666 | 86.66% |
| CYP3A4 substrate | + | 0.5973 | 59.73% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.8436 | 84.36% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.4576 | 45.76% |
| CYP inhibitory promiscuity | - | 0.8770 | 87.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6711 | 67.11% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7707 | 77.07% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | - | 0.4846 | 48.46% |
| Androgen receptor binding | + | 0.7195 | 71.95% |
| Thyroid receptor binding | - | 0.6133 | 61.33% |
| Glucocorticoid receptor binding | + | 0.6796 | 67.96% |
| Aromatase binding | - | 0.5809 | 58.09% |
| PPAR gamma | + | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9438 | 94.38% |
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 | 99.79% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.27% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.01% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.81% | 92.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.79% | 90.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.75% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.14% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.52% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.36% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.06% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.37% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.54% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.09% | 91.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.11% | 82.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.13% | 97.29% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.91% | 98.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.48% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.38% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.36% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101316891 |
| LOTUS | LTS0097259 |
| wikiData | Q105363062 |