cyclo[DL-Leu-bAla-DL-OLeu-DL-Pro-DL-Phe-DL-N(Me)Val]
| Internal ID | f6494b8e-e2cb-4634-ac2f-bbf0b6bad7ab |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 16-benzyl-14-methyl-3,10-bis(2-methylpropyl)-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/C35H53N5O7/c1-21(2)18-25-31(42)36-16-15-29(41)47-28(19-22(3)4)35(46)40-17-11-14-27(40)32(43)38-26(20-24-12-9-8-10-13-24)34(45)39(7)30(23(5)6)33(44)37-25/h8-10,12-13,21-23,25-28,30H,11,14-20H2,1-7H3,(H,36,42)(H,37,44)(H,38,43) |
| InChI Key | PQDIYZGMQUULNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H53N5O7 |
| Molecular Weight | 655.80 g/mol |
| Exact Mass | 655.39449905 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-bAla-DL-OLeu-DL-Pro-DL-Phe-DL-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-bala-dl-oleu-dl-pro-dl-phe-dl-nmeval.jpg "2D Structure of cyclo[DL-Leu-bAla-DL-OLeu-DL-Pro-DL-Phe-DL-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5848 | 58.48% |
| Caco-2 | - | 0.8190 | 81.90% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5815 | 58.15% |
| OATP2B1 inhibitior | + | 0.5760 | 57.60% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | + | 0.8073 | 80.73% |
| P-glycoprotein substrate | + | 0.7971 | 79.71% |
| CYP3A4 substrate | + | 0.6644 | 66.44% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.8908 | 89.08% |
| CYP2C9 inhibition | - | 0.7842 | 78.42% |
| CYP2C19 inhibition | - | 0.7774 | 77.74% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.9241 | 92.41% |
| CYP2C8 inhibition | - | 0.5587 | 55.87% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3805 | 38.05% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6355 | 63.55% |
| skin sensitisation | - | 0.8933 | 89.33% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8092 | 80.92% |
| Acute Oral Toxicity (c) | III | 0.6270 | 62.70% |
| Estrogen receptor binding | + | 0.7395 | 73.95% |
| Androgen receptor binding | + | 0.6140 | 61.40% |
| Thyroid receptor binding | + | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.7067 | 70.67% |
| Aromatase binding | + | 0.5892 | 58.92% |
| PPAR gamma | + | 0.7568 | 75.68% |
| Honey bee toxicity | - | 0.8127 | 81.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6488 | 64.88% |
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 | 99.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.17% | 96.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.50% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.28% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.56% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.61% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.79% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.28% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 88.59% | 96.01% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.38% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 86.59% | 92.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.53% | 95.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.05% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.92% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.61% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.52% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.28% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.67% | 88.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.51% | 99.18% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.40% | 90.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.30% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
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 | 163023339 |
| LOTUS | LTS0003061 |
| wikiData | Q104195202 |