cyclo[DL-Phe-DL-Pro-DL-Pro-DL-Pro-DL-xiIle-DL-Tyr-DL-Pro]
| Internal ID | 73645b3a-4bd5-4a8f-a840-a9c96cc9eaff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 15-benzyl-27-butan-2-yl-24-[(4-hydroxyphenyl)methyl]-1,7,13,16,22,25,28-heptazapentacyclo[28.3.0.03,7.09,13.018,22]tritriacontane-2,8,14,17,23,26,29-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H57N7O8/c1-3-27(2)37-40(55)46-32(26-29-17-19-30(52)20-18-29)41(56)48-21-7-13-33(48)38(53)45-31(25-28-11-5-4-6-12-28)42(57)50-23-9-15-35(50)44(59)51-24-10-16-36(51)43(58)49-22-8-14-34(49)39(54)47-37/h4-6,11-12,17-20,27,31-37,52H,3,7-10,13-16,21-26H2,1-2H3,(H,45,53)(H,46,55)(H,47,54) |
| InChI Key | CEUJHCJMKAEQNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H57N7O8 |
| Molecular Weight | 812.00 g/mol |
| Exact Mass | 811.42686180 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Phe-DL-Pro-DL-Pro-DL-Pro-DL-xiIle-DL-Tyr-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-phe-dl-pro-dl-pro-dl-pro-dl-xiile-dl-tyr-dl-pro.jpg "2D Structure of cyclo[DL-Phe-DL-Pro-DL-Pro-DL-Pro-DL-xiIle-DL-Tyr-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8759 | 87.59% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7622 | 76.22% |
| OATP2B1 inhibitior | + | 0.5601 | 56.01% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7814 | 78.14% |
| BSEP inhibitior | + | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | + | 0.7747 | 77.47% |
| P-glycoprotein substrate | + | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.5989 | 59.89% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.6282 | 62.82% |
| CYP2C9 inhibition | - | 0.8336 | 83.36% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.8412 | 84.12% |
| CYP1A2 inhibition | - | 0.9681 | 96.81% |
| CYP2C8 inhibition | + | 0.4719 | 47.19% |
| CYP inhibitory promiscuity | - | 0.9152 | 91.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6514 | 65.14% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.7872 | 78.72% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7045 | 70.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4124 | 41.24% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6069 | 60.69% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.7066 | 70.66% |
| Estrogen receptor binding | + | 0.8207 | 82.07% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.5932 | 59.32% |
| Aromatase binding | + | 0.5925 | 59.25% |
| PPAR gamma | + | 0.7541 | 75.41% |
| Honey bee toxicity | - | 0.8833 | 88.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.57% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.48% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.28% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.67% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.61% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.70% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.88% | 91.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.76% | 92.97% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.41% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.45% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.17% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.34% | 97.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.96% | 99.18% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.77% | 90.65% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.62% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.84% | 95.48% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.51% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.33% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.00% | 93.03% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.72% | 92.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.94% | 91.76% |
| 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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| PubChem | 74065897 |
| LOTUS | LTS0200113 |
| wikiData | Q104956065 |