cyclo[DL-Leu-DL-xiIle-DL-xiIle-DL-Pro-DL-Pro-DL-Tyr-DL-Val-DL-Pro]
| Internal ID | 68edfd3f-a41d-4770-bb4a-feffca7f3019 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 25,28-di(butan-2-yl)-10-[(4-hydroxyphenyl)methyl]-22-(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H72N8O9/c1-9-28(7)38-44(61)52-39(29(8)10-2)47(64)55-23-13-16-36(55)45(62)53-21-11-14-34(53)42(59)49-33(25-30-17-19-31(56)20-18-30)41(58)50-37(27(5)6)46(63)54-22-12-15-35(54)43(60)48-32(24-26(3)4)40(57)51-38/h17-20,26-29,32-39,56H,9-16,21-25H2,1-8H3,(H,48,60)(H,49,59)(H,50,58)(H,51,57)(H,52,61) |
| InChI Key | NACGNHONDBBQGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72N8O9 |
| Molecular Weight | 893.10 g/mol |
| Exact Mass | 892.54222590 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-xiIle-DL-xiIle-DL-Pro-DL-Pro-DL-Tyr-DL-Val-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-xiile-dl-xiile-dl-pro-dl-pro-dl-tyr-dl-val-dl-pro.jpg "2D Structure of cyclo[DL-Leu-DL-xiIle-DL-xiIle-DL-Pro-DL-Pro-DL-Tyr-DL-Val-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9021 | 90.21% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7434 | 74.34% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | + | 0.7526 | 75.26% |
| P-glycoprotein substrate | + | 0.8344 | 83.44% |
| CYP3A4 substrate | + | 0.6366 | 63.66% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | - | 0.8281 | 82.81% |
| CYP2D6 inhibition | - | 0.8777 | 87.77% |
| CYP1A2 inhibition | - | 0.9458 | 94.58% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4641 | 46.41% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8991 | 89.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6570 | 65.70% |
| Acute Oral Toxicity (c) | III | 0.6595 | 65.95% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.7091 | 70.91% |
| Thyroid receptor binding | + | 0.5442 | 54.42% |
| Glucocorticoid receptor binding | + | 0.5870 | 58.70% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.7689 | 76.89% |
| Honey bee toxicity | - | 0.8329 | 83.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9015 | 90.15% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.32% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.13% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.32% | 90.93% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 94.15% | 96.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.08% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.94% | 94.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.35% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.08% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.97% | 92.97% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 89.81% | 99.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.69% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.00% | 97.05% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 88.57% | 94.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.15% | 95.93% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.67% | 92.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.45% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.72% | 93.40% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.25% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.90% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.92% | 91.76% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.82% | 97.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.26% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.04% | 88.56% |
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| PubChem | 14655214 |
| LOTUS | LTS0165972 |
| wikiData | Q105176161 |