cyclo[OIle-Pro-Phe-N(Me)Val-N(Me)Phe-bAla]
| Internal ID | 7ccc9b1b-7d0e-4a9f-bb50-b696ab308ea7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,10S,13S,16S,19S)-10,16-dibenzyl-3-[(2S)-butan-2-yl]-11,14-dimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H53N5O7/c1-7-26(4)34-39(50)44-22-14-19-30(44)36(47)41-29(23-27-15-10-8-11-16-27)37(48)43(6)33(25(2)3)38(49)42(5)31(24-28-17-12-9-13-18-28)35(46)40-21-20-32(45)51-34/h8-13,15-18,25-26,29-31,33-34H,7,14,19-24H2,1-6H3,(H,40,46)(H,41,47)/t26-,29-,30-,31-,33-,34-/m0/s1 |
| InChI Key | HZEJHARKUDYADF-QCMFPDKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H53N5O7 |
| Molecular Weight | 703.90 g/mol |
| Exact Mass | 703.39449905 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of cyclo[OIle-Pro-Phe-N(Me)Val-N(Me)Phe-bAla]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclooile-pro-phe-nmeval-nmephe-bala.jpg "2D Structure of cyclo[OIle-Pro-Phe-N(Me)Val-N(Me)Phe-bAla]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8107 | 81.07% |
| Caco-2 | - | 0.7971 | 79.71% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9346 | 93.46% |
| P-glycoprotein inhibitior | + | 0.8481 | 84.81% |
| P-glycoprotein substrate | + | 0.8232 | 82.32% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.5853 | 58.53% |
| CYP2C9 inhibition | - | 0.6847 | 68.47% |
| CYP2C19 inhibition | - | 0.6399 | 63.99% |
| CYP2D6 inhibition | - | 0.8640 | 86.40% |
| CYP1A2 inhibition | - | 0.9470 | 94.70% |
| CYP2C8 inhibition | + | 0.4868 | 48.68% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9378 | 93.78% |
| Skin irritation | - | 0.8022 | 80.22% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8299 | 82.99% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5997 | 59.97% |
| skin sensitisation | - | 0.9058 | 90.58% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7881 | 78.81% |
| Acute Oral Toxicity (c) | III | 0.6474 | 64.74% |
| Estrogen receptor binding | + | 0.7792 | 77.92% |
| Androgen receptor binding | + | 0.6289 | 62.89% |
| Thyroid receptor binding | + | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.7319 | 73.19% |
| Aromatase binding | + | 0.5512 | 55.12% |
| PPAR gamma | + | 0.7922 | 79.22% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9395 | 93.95% |
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 | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.61% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.48% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.26% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.40% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.02% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.32% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.44% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.43% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.15% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.20% | 98.59% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.99% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.61% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.47% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.40% | 97.05% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 85.91% | 92.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 83.60% | 96.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.68% | 99.23% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.35% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.51% | 97.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.02% | 91.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.30% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163104366 |
| LOTUS | LTS0055535 |
| wikiData | Q105035630 |