cyclo[Ile-D-aIle-DL-Pro-Tyr-Pro-Phe-Pro]
| Internal ID | b277d477-f5aa-449b-84cc-bed7d4316218 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,12S,21R,24S,27S)-3-benzyl-21,24-bis[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H61N7O8/c1-5-27(3)37-42(57)49-38(28(4)6-2)45(60)52-24-12-16-35(52)40(55)47-33(26-30-18-20-31(53)21-19-30)44(59)50-22-10-15-34(50)39(54)46-32(25-29-13-8-7-9-14-29)43(58)51-23-11-17-36(51)41(56)48-37/h7-9,13-14,18-21,27-28,32-38,53H,5-6,10-12,15-17,22-26H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)/t27-,28-,32-,33-,34-,35?,36-,37-,38+/m0/s1 |
| InChI Key | LNXDZKNDLBCPBR-WDKIYMQBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C45H61N7O8 |
| Molecular Weight | 828.00 g/mol |
| Exact Mass | 827.45816193 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[Ile-D-aIle-DL-Pro-Tyr-Pro-Phe-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloile-d-aile-dl-pro-tyr-pro-phe-pro.jpg "2D Structure of cyclo[Ile-D-aIle-DL-Pro-Tyr-Pro-Phe-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8535 | 85.35% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | + | 0.5592 | 55.92% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7814 | 78.14% |
| BSEP inhibitior | + | 0.9729 | 97.29% |
| P-glycoprotein inhibitior | + | 0.7688 | 76.88% |
| P-glycoprotein substrate | + | 0.7506 | 75.06% |
| CYP3A4 substrate | + | 0.6050 | 60.50% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.5262 | 52.62% |
| CYP2C9 inhibition | - | 0.8354 | 83.54% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.8249 | 82.49% |
| CYP1A2 inhibition | - | 0.9621 | 96.21% |
| CYP2C8 inhibition | - | 0.5770 | 57.70% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6680 | 66.80% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6319 | 63.19% |
| skin sensitisation | - | 0.9189 | 91.89% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5364 | 53.64% |
| Acute Oral Toxicity (c) | III | 0.6921 | 69.21% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | + | 0.7224 | 72.24% |
| Thyroid receptor binding | + | 0.5646 | 56.46% |
| Glucocorticoid receptor binding | + | 0.6184 | 61.84% |
| Aromatase binding | + | 0.5933 | 59.33% |
| PPAR gamma | + | 0.7811 | 78.11% |
| Honey bee toxicity | - | 0.8800 | 88.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.62% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.43% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.48% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.25% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.86% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.94% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.61% | 92.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.29% | 91.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.99% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.91% | 97.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.32% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.30% | 93.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.00% | 95.48% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.07% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.18% | 95.89% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.05% | 92.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.90% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101663073 |
| LOTUS | LTS0112468 |
| wikiData | Q104251014 |